MMsINC Database Search


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MMsINC code: MMs03433758

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C(c1ccncc1)c1cccnc1

InChI:

InChI=1/C11H8N2O/c14-11(9-3-6-12-7-4-9)10-2-1-5-13-8-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.938 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -0.94141	SlogP: 1.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0374166	Sterimol/B1: 2.097	Sterimol/B2: 2.96222	Sterimol/B3: 3.12604
Sterimol/B4: 5.43536	Sterimol/L: 12.3233

Surface and Volume Properties
Accessible surface: 366.959	Positive charged surface: 255.295	Negative charged surface: 111.663	Volume: 177.625
Hydrophobic surface: 298.95	Hydrophilic surface: 68.009

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.