MMsINC Database Search


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MMsINC code: MMs00136507

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(cc(nc1N(Cc1c2c(ccc1)cccc2)C#N)C)C

InChI:

InChI=1/C18H16N4/c1-13-10-14(2)21-18(20-13)22(12-19)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5153 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -5.52278	SlogP: 4.00072	Reactive groups: 0

Topological Properties
Globularity: 0.111571	Sterimol/B1: 2.68458	Sterimol/B2: 3.51547	Sterimol/B3: 3.99273
Sterimol/B4: 7.67083	Sterimol/L: 13.7268

Surface and Volume Properties
Accessible surface: 524.445	Positive charged surface: 308.795	Negative charged surface: 207.607	Volume: 292.625
Hydrophobic surface: 446.345	Hydrophilic surface: 78.1

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.