MMsINC Database Search


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MMsINC code: MMs02628741

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

n1ccccc1\N=C\c1cccnc1

InChI:

InChI=1/C11H9N3/c1-2-7-13-11(5-1)14-9-10-4-3-6-12-8-10/h1-9H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8167 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -1.1046	SlogP: 2.2272	Reactive groups: 0

Topological Properties
Globularity: 4.39925e-07	Sterimol/B1: 2.0972	Sterimol/B2: 2.10271	Sterimol/B3: 2.8484
Sterimol/B4: 4.83635	Sterimol/L: 13.9894

Surface and Volume Properties
Accessible surface: 400.575	Positive charged surface: 279.281	Negative charged surface: 121.293	Volume: 187.25
Hydrophobic surface: 347.473	Hydrophilic surface: 53.102

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.