MMsINC Database Search


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MMsINC code: MMs00445843

Type: Neutral
Formula: C₈H₇N₃O

SMILES:

O=C(Nc1ncccc1)CC#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.703 kcal/mol

Physical Properties
Molecular Weight: 161.164 g/mol	logS: -0.89938	SlogP: 0.933784	Reactive groups: 0

Topological Properties
Globularity: 0.0115509	Sterimol/B1: 2.36198	Sterimol/B2: 2.38531	Sterimol/B3: 3.02352
Sterimol/B4: 4.77119	Sterimol/L: 12.3858

Surface and Volume Properties
Accessible surface: 357.829	Positive charged surface: 225.901	Negative charged surface: 131.928	Volume: 152.25
Hydrophobic surface: 214.68	Hydrophilic surface: 143.149

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.