MMsINC Database Search


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MMsINC code: MMs02950188

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O(\N=C(/c1ccccc1)\c1ccncc1)CC#N

InChI:

InChI=1/C14H11N3O/c15-8-11-18-17-14(12-4-2-1-3-5-12)13-6-9-16-10-7-13/h1-7,9-10H,11H2/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.681 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -2.80447	SlogP: 2.37418	Reactive groups: 0

Topological Properties
Globularity: 0.0572622	Sterimol/B1: 2.57428	Sterimol/B2: 3.11207	Sterimol/B3: 3.90344
Sterimol/B4: 6.28798	Sterimol/L: 14.147

Surface and Volume Properties
Accessible surface: 467.5	Positive charged surface: 296.769	Negative charged surface: 170.73	Volume: 235.5
Hydrophobic surface: 346.671	Hydrophilic surface: 120.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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.