MMsINC Database Search


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MMsINC code: MMs02628083

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O(C)c1ccccc1-c1nn(c2c1cccc2)C

InChI:

InChI=1/C15H14N2O/c1-17-13-9-5-3-7-11(13)15(16-17)12-8-4-6-10-14(12)18-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0014 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -4.00717	SlogP: 3.6081	Reactive groups: 0

Topological Properties
Globularity: 0.0868545	Sterimol/B1: 2.1334	Sterimol/B2: 2.30969	Sterimol/B3: 4.26932
Sterimol/B4: 7.3855	Sterimol/L: 12.6965

Surface and Volume Properties
Accessible surface: 471.666	Positive charged surface: 318.591	Negative charged surface: 148.057	Volume: 241.5
Hydrophobic surface: 452.345	Hydrophilic surface: 19.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.