MMsINC Database Search


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MMsINC code: MMs02262370

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C1Nc2cc(N)cc3c2c1ccc3

InChI:

InChI=1/C11H8N2O/c12-7-4-6-2-1-3-8-10(6)9(5-7)13-11(8)14/h1-5H,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5881 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -3.30813	SlogP: 1.9877	Reactive groups: 0

Topological Properties
Globularity: 3.08132e-07	Sterimol/B1: 2.09736	Sterimol/B2: 2.09801	Sterimol/B3: 2.86388
Sterimol/B4: 6.46509	Sterimol/L: 10.8179

Surface and Volume Properties
Accessible surface: 360.845	Positive charged surface: 209.132	Negative charged surface: 140.893	Volume: 169
Hydrophobic surface: 215.962	Hydrophilic surface: 144.883

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.