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SIAL-ZINC04521935
MMsINC code: MMs03916720
Type:
Neutral
Formula:
C
1
5
H
2
1
N
5
O
5
SMILES:
O1C(CO)C(O)C(O)C1n1c2ncnc(NC\C=C(/CO)\C)c2nc1
InChI:
InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=91.1699 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 351.363 g/mol
logS: -1.35849
SlogP: -1.1162
Reactive groups: 0
Topological Properties
Globularity: 0.0369342
Sterimol/B1: 2.18459
Sterimol/B2: 4.08675
Sterimol/B3: 4.28248
Sterimol/B4: 5.88439
Sterimol/L: 18.1639
Surface and Volume Properties
Accessible surface: 616.771
Positive charged surface: 489.76
Negative charged surface: 127.011
Volume: 315.75
Hydrophobic surface: 302.418
Hydrophilic surface: 314.353
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs03916721
SIAL-ZINC04521935