MMsINC Database Search


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MMsINC code: MMs03223738

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

O=C(\C=C\c1cccnc1)c1cccnc1

InChI:

InChI=1/C13H10N2O/c16-13(12-4-2-8-15-10-12)6-5-11-3-1-7-14-9-11/h1-10H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4289 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -1.44723	SlogP: 2.3727	Reactive groups: 1

Topological Properties
Globularity: 4.40221e-07	Sterimol/B1: 2.09774	Sterimol/B2: 2.10212	Sterimol/B3: 3.75691
Sterimol/B4: 3.88629	Sterimol/L: 14.6601

Surface and Volume Properties
Accessible surface: 429.628	Positive charged surface: 273.767	Negative charged surface: 155.861	Volume: 209.625
Hydrophobic surface: 363.429	Hydrophilic surface: 66.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.