MMsINC Database Search


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MMsINC code: MMs00603232

Type: Neutral
Formula: C₇H₆N₄

SMILES:

n1ccccc1-n1cnnc1

InChI:

InChI=1/C7H6N4/c1-2-4-8-7(3-1)11-5-9-10-6-11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0275 kcal/mol

Physical Properties
Molecular Weight: 146.153 g/mol	logS: -0.75437	SlogP: 0.6623	Reactive groups: 0

Topological Properties
Globularity: 1.48969e-06	Sterimol/B1: 2.09713	Sterimol/B2: 2.10261	Sterimol/B3: 2.44555
Sterimol/B4: 4.83193	Sterimol/L: 10.5472

Surface and Volume Properties
Accessible surface: 314.636	Positive charged surface: 200.859	Negative charged surface: 113.777	Volume: 140.25
Hydrophobic surface: 246.992	Hydrophilic surface: 67.644

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.