MMsINC Database Search


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MMsINC code: MMs03107881

Type: Neutral
Formula: C₁₉H₁₄N₄

SMILES:

n1cnc2c(cc(cc2)-c2cccnc2)c1Nc1ccccc1

InChI:

InChI=1/C19H14N4/c1-2-6-16(7-3-1)23-19-17-11-14(15-5-4-10-20-12-15)8-9-18(17)21-13-22-19/h1-13H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.339 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -5.23424	SlogP: 4.4354	Reactive groups: 0

Topological Properties
Globularity: 0.014197	Sterimol/B1: 2.68614	Sterimol/B2: 2.87424	Sterimol/B3: 3.42973
Sterimol/B4: 6.70617	Sterimol/L: 16.6225

Surface and Volume Properties
Accessible surface: 526.984	Positive charged surface: 318.135	Negative charged surface: 196.042	Volume: 293.5
Hydrophobic surface: 439.859	Hydrophilic surface: 87.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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.