MMsINC Database Search


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MMsINC code: MMs02795812

Type: Neutral
Formula: C₁₅H₁₀N₄

SMILES:

n1cnc2c(cccc2)c1-n1c2c(nc1)cccc2

InChI:

InChI=1/C15H10N4/c1-2-6-12-11(5-1)15(17-9-16-12)19-10-18-13-7-3-4-8-14(13)19/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2851 kcal/mol

Physical Properties
Molecular Weight: 246.273 g/mol	logS: -4.58325	SlogP: 2.9687	Reactive groups: 0

Topological Properties
Globularity: 0.0669263	Sterimol/B1: 2.35578	Sterimol/B2: 2.52117	Sterimol/B3: 4.02429
Sterimol/B4: 6.89249	Sterimol/L: 13.7136

Surface and Volume Properties
Accessible surface: 447.767	Positive charged surface: 255.954	Negative charged surface: 186.559	Volume: 233.75
Hydrophobic surface: 356.687	Hydrophilic surface: 91.08

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.