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PUBCHEM-ZINC04773636
MMsINC code: MMs03169051
Type:
Neutral
Formula:
C
1
2
H
1
7
N
7
O
4
SMILES:
O1C(CO)C(NC(=O)NC)C(O)C1n1c2ncnc(N)c2nc1
InChI:
InChI=1/C12H17N7O4/c1-14-12(22)18-6-5(2-20)23-11(8(6)21)19-4-17-7-9(13)15-3-16-10(7)19/h3-6,8,11,20-21H,2H2,1H3,(H2,13,15,16)(H2,14,18,22)/t5-,6-,8-,11+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=58.2518 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 323.313 g/mol
logS: -1.17901
SlogP: -1.9478
Reactive groups: 1
Topological Properties
Globularity: 0.180615
Sterimol/B1: 2.5065
Sterimol/B2: 3.62432
Sterimol/B3: 4.31585
Sterimol/B4: 8.14361
Sterimol/L: 12.2574
Surface and Volume Properties
Accessible surface: 526.614
Positive charged surface: 419.645
Negative charged surface: 106.969
Volume: 276.125
Hydrophobic surface: 220.962
Hydrophilic surface: 305.652
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
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: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.