MMsINC Database Search


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MMsINC code: MMs02612092

Type: Neutral
Formula: C₁₉H₁₃N₅

SMILES:

n1c(c(cnc1-c1ccncc1)-c1ccncc1)-c1cccnc1

InChI:

InChI=1/C19H13N5/c1-2-16(12-22-7-1)18-17(14-3-8-20-9-4-14)13-23-19(24-18)15-5-10-21-11-6-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.294 kcal/mol

Physical Properties
Molecular Weight: 311.348 g/mol	logS: -4.02054	SlogP: 3.6626	Reactive groups: 0

Topological Properties
Globularity: 0.039284	Sterimol/B1: 2.47139	Sterimol/B2: 2.99668	Sterimol/B3: 3.11486
Sterimol/B4: 8.53766	Sterimol/L: 14.6416

Surface and Volume Properties
Accessible surface: 536.342	Positive charged surface: 385.502	Negative charged surface: 138.377	Volume: 299.125
Hydrophobic surface: 465.99	Hydrophilic surface: 70.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.