MMsINC Database Search


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MMsINC code: MMs02845442

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=CNCc1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C15H14N2O/c1-17-14-5-3-2-4-12(14)13-8-11(9-16-10-18)6-7-15(13)17/h2-8,10H,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5173 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.45788	SlogP: 3.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0366642	Sterimol/B1: 2.25392	Sterimol/B2: 2.89234	Sterimol/B3: 3.00098
Sterimol/B4: 7.73093	Sterimol/L: 14.5132

Surface and Volume Properties
Accessible surface: 469.146	Positive charged surface: 297.835	Negative charged surface: 159.914	Volume: 240.875
Hydrophobic surface: 375.567	Hydrophilic surface: 93.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.