MMsINC Database Search


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MMsINC code: MMs00077844

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1cnc2c(cccc2)c1Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2746 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -4.22647	SlogP: 3.68182	Reactive groups: 0

Topological Properties
Globularity: 0.0231076	Sterimol/B1: 2.08825	Sterimol/B2: 2.20072	Sterimol/B3: 3.09394
Sterimol/B4: 7.40426	Sterimol/L: 14.0288

Surface and Volume Properties
Accessible surface: 458.695	Positive charged surface: 271.191	Negative charged surface: 181.949	Volume: 235.875
Hydrophobic surface: 393.677	Hydrophilic surface: 65.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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.