MMsINC Database Search


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MMsINC code: MMs02613765

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

n1cnccc1-c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C13H10N4/c1-2-4-12(5-3-1)17-9-11(8-16-17)13-6-7-14-10-15-13/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2177 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -2.83683	SlogP: 2.3293	Reactive groups: 0

Topological Properties
Globularity: 2.50313e-07	Sterimol/B1: 2.09708	Sterimol/B2: 2.0993	Sterimol/B3: 3.8619
Sterimol/B4: 4.6716	Sterimol/L: 14.8414

Surface and Volume Properties
Accessible surface: 440.801	Positive charged surface: 264.754	Negative charged surface: 176.047	Volume: 216
Hydrophobic surface: 344.399	Hydrophilic surface: 96.402

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.