MMsINC Database Search


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MMsINC code: MMs03244649

Type: Neutral
Formula: C₁₀H₆N₂O

SMILES:

o1c2c(c3c1ccnc3)cncc2

InChI:

InChI=1/C10H6N2O/c1-3-11-5-7-8-6-12-4-2-10(8)13-9(1)7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4642 kcal/mol

Physical Properties
Molecular Weight: 170.171 g/mol	logS: -2.16061	SlogP: 2.376	Reactive groups: 0

Topological Properties
Globularity: 1.55056e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.09869	Sterimol/B3: 2.5111
Sterimol/B4: 5.15975	Sterimol/L: 11.8513

Surface and Volume Properties
Accessible surface: 341.125	Positive charged surface: 244.373	Negative charged surface: 84.4785	Volume: 156.875
Hydrophobic surface: 296.509	Hydrophilic surface: 44.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.