MMsINC Database Search


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MMsINC code: MMs02689553

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(NCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C16H14N2O/c19-16(12-6-2-1-3-7-12)18-11-13-10-17-15-9-5-4-8-14(13)15/h1-10,17H,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3978 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.58881	SlogP: 3.3643	Reactive groups: 0

Topological Properties
Globularity: 0.102944	Sterimol/B1: 2.76035	Sterimol/B2: 2.88552	Sterimol/B3: 4.20724
Sterimol/B4: 5.60513	Sterimol/L: 14.7451

Surface and Volume Properties
Accessible surface: 499.732	Positive charged surface: 270.489	Negative charged surface: 224.862	Volume: 251.625
Hydrophobic surface: 405.107	Hydrophilic surface: 94.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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.