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NCID-ZINC05432425
MMsINC code: MMs02461358
Type:
Neutral
Formula:
C
1
1
H
1
7
N
5
O
5
SMILES:
O1C(CO)C(NC(=O)NC)C(O)C1N1C=CC(=NC1=O)N
InChI:
InChI=1/C11H17N5O5/c1-13-10(19)15-7-5(4-17)21-9(8(7)18)16-3-2-6(12)14-11(16)20/h2-3,5,7-9,17-18H,4H2,1H3,(H2,12,14,20)(H2,13,15,19)/t5-,7-,8-,9+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=30.8899 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 299.287 g/mol
logS: -0.28874
SlogP: -2.3314
Reactive groups: 1
Topological Properties
Globularity: 0.310063
Sterimol/B1: 2.49977
Sterimol/B2: 4.18879
Sterimol/B3: 4.4339
Sterimol/B4: 8.21216
Sterimol/L: 11.446
Surface and Volume Properties
Accessible surface: 491.468
Positive charged surface: 364.837
Negative charged surface: 126.631
Volume: 253.875
Hydrophobic surface: 218.424
Hydrophilic surface: 273.044
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
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
: no related molecules available.