MMsINC Database Search


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MMsINC code: MMs02260500

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1cnc2n(cc(c2c1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14N4/c19-17-16-15(13-7-3-1-4-8-13)11-22(18(16)21-12-20-17)14-9-5-2-6-10-14/h1-12H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1852 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -5.99109	SlogP: 3.6697	Reactive groups: 0

Topological Properties
Globularity: 0.0666882	Sterimol/B1: 2.69475	Sterimol/B2: 3.11448	Sterimol/B3: 3.30006
Sterimol/B4: 7.73464	Sterimol/L: 15.1814

Surface and Volume Properties
Accessible surface: 520.722	Positive charged surface: 307.513	Negative charged surface: 208.588	Volume: 282.5
Hydrophobic surface: 404.13	Hydrophilic surface: 116.592

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.