MMsINC Database Search


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MMsINC code: MMs02354747

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(C(CC#N)c1ccccc1)c1cccnc1

InChI:

InChI=1/C15H12N2O/c16-9-8-14(12-5-2-1-3-6-12)15(18)13-7-4-10-17-11-13/h1-7,10-11,14H,8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.885 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -2.39487	SlogP: 2.96178	Reactive groups: 0

Topological Properties
Globularity: 0.135229	Sterimol/B1: 3.16143	Sterimol/B2: 3.46724	Sterimol/B3: 3.96392
Sterimol/B4: 5.35764	Sterimol/L: 14.0129

Surface and Volume Properties
Accessible surface: 448.588	Positive charged surface: 262.799	Negative charged surface: 185.788	Volume: 233.875
Hydrophobic surface: 355.813	Hydrophilic surface: 92.775

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

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.