MMsINC Database Search


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MMsINC code: MMs03103942

Type: Neutral
Formula: C₈H₇N₃

SMILES:

n1ccccc1-n1ccnc1

InChI:

InChI=1/C8H7N3/c1-2-4-10-8(3-1)11-6-5-9-7-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2897 kcal/mol

Physical Properties
Molecular Weight: 145.165 g/mol	logS: -0.76009	SlogP: 1.2673	Reactive groups: 0

Topological Properties
Globularity: 1.13532e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.10317	Sterimol/B3: 2.73701
Sterimol/B4: 4.85159	Sterimol/L: 11.2119

Surface and Volume Properties
Accessible surface: 323.197	Positive charged surface: 220.496	Negative charged surface: 102.7	Volume: 144.625
Hydrophobic surface: 266.348	Hydrophilic surface: 56.849

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.