MMsINC Database Search


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MMsINC code: MMs02820121

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1n(c(cc1C)-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C15H13N3/c1-12-11-15(13-7-9-16-10-8-13)18(17-12)14-5-3-2-4-6-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5222 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -2.98922	SlogP: 3.24272	Reactive groups: 0

Topological Properties
Globularity: 0.0786537	Sterimol/B1: 2.95424	Sterimol/B2: 2.96985	Sterimol/B3: 3.03733
Sterimol/B4: 8.27039	Sterimol/L: 12.3722

Surface and Volume Properties
Accessible surface: 457.168	Positive charged surface: 285.646	Negative charged surface: 171.522	Volume: 237.875
Hydrophobic surface: 422.067	Hydrophilic surface: 35.101

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.