MMsINC Database Search


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MMsINC code: MMs00061833

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C(Nc1ccc(cc1)CC#N)c1cccnc1

InChI:

InChI=1/C14H11N3O/c15-8-7-11-3-5-13(6-4-11)17-14(18)12-2-1-9-16-10-12/h1-6,9-10H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2688 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -2.50913	SlogP: 2.39995	Reactive groups: 0

Topological Properties
Globularity: 0.0239155	Sterimol/B1: 2.48789	Sterimol/B2: 2.79406	Sterimol/B3: 3.97112
Sterimol/B4: 4.6433	Sterimol/L: 16.2605

Surface and Volume Properties
Accessible surface: 470.605	Positive charged surface: 287.342	Negative charged surface: 183.263	Volume: 231.625
Hydrophobic surface: 338.464	Hydrophilic surface: 132.141

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.