MMsINC Database Search


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MMsINC code: MMs00575581

Type: Neutral
Formula: C₁₆H₁₅ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1nn(c2nc(cc(c12)C)C)C

InChI:

InChI=1/C16H15ClN4O/c1-9-8-10(2)18-15-13(9)14(20-21(15)3)19-16(22)11-6-4-5-7-12(11)17/h4-8H,1-3H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4358 kcal/mol

Physical Properties
Molecular Weight: 314.776 g/mol	logS: -5.34338	SlogP: 3.85004	Reactive groups: 0

Topological Properties
Globularity: 0.00880761	Sterimol/B1: 2.37094	Sterimol/B2: 2.51272	Sterimol/B3: 2.52813
Sterimol/B4: 8.12785	Sterimol/L: 16.1472

Surface and Volume Properties
Accessible surface: 548.3	Positive charged surface: 325.06	Negative charged surface: 217.703	Volume: 291.625
Hydrophobic surface: 497.648	Hydrophilic surface: 50.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.