MMsINC Database Search


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MMsINC code: MMs00488773

Type: Neutral
Formula: C₈H₇N₃O

SMILES:

O=C(Nc1cccnc1)CC#N

InChI:

InChI=1/C8H7N3O/c9-4-3-8(12)11-7-2-1-5-10-6-7/h1-2,5-6H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4405 kcal/mol

Physical Properties
Molecular Weight: 161.164 g/mol	logS: -0.58812	SlogP: 0.933784	Reactive groups: 0

Topological Properties
Globularity: 0.0293348	Sterimol/B1: 2.50102	Sterimol/B2: 2.53143	Sterimol/B3: 2.77628
Sterimol/B4: 5.09864	Sterimol/L: 12.3898

Surface and Volume Properties
Accessible surface: 353.014	Positive charged surface: 235.883	Negative charged surface: 117.131	Volume: 151.625
Hydrophobic surface: 211.113	Hydrophilic surface: 141.901

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

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.