MMsINC Database Search


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MMsINC code: MMs02613694

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

n1c2c(ncc1-c1cn(nc1)-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7829 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -3.23317	SlogP: 3.4825	Reactive groups: 0

Topological Properties
Globularity: 1.54167e-07	Sterimol/B1: 2.09703	Sterimol/B2: 2.09873	Sterimol/B3: 3.30695
Sterimol/B4: 6.00508	Sterimol/L: 16.8908

Surface and Volume Properties
Accessible surface: 511.444	Positive charged surface: 284.41	Negative charged surface: 227.034	Volume: 267.5
Hydrophobic surface: 438.5	Hydrophilic surface: 72.944

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.