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MMsINC code: MMs03782726

Type: Neutral
Formula: C₁₀H₁₁N₇O₂

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1n1c2ncncc2nc1

InChI:

InChI=1/C10H11N7O2/c11-16-15-6-1-9(19-8(6)3-18)17-5-14-7-2-12-4-13-10(7)17/h2,4-6,8-9,18H,1,3H2/t6-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9605 kcal/mol

Physical Properties
Molecular Weight: 261.245 g/mol	logS: -1.70351	SlogP: 0.8805	Reactive groups: 1

Topological Properties
Globularity: 0.0979781	Sterimol/B1: 2.83166	Sterimol/B2: 3.33672	Sterimol/B3: 3.87704
Sterimol/B4: 6.48296	Sterimol/L: 12.7881

Surface and Volume Properties
Accessible surface: 458.696	Positive charged surface: 311.234	Negative charged surface: 147.462	Volume: 223.875
Hydrophobic surface: 223.907	Hydrophilic surface: 234.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.