MMsINC Database Search


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MMsINC code: MMs00295684

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

n12ncnc1N=C(C=C2c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H12N4/c1-3-7-13(8-4-1)15-11-16(14-9-5-2-6-10-14)21-17(20-15)18-12-19-21/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7717 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -5.19078	SlogP: 3.11899	Reactive groups: 0

Topological Properties
Globularity: 0.0499348	Sterimol/B1: 3.2589	Sterimol/B2: 3.33227	Sterimol/B3: 3.52266
Sterimol/B4: 7.5912	Sterimol/L: 14.6371

Surface and Volume Properties
Accessible surface: 509.987	Positive charged surface: 285.668	Negative charged surface: 224.32	Volume: 264.625
Hydrophobic surface: 408.163	Hydrophilic surface: 101.824

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.