MMsINC Database Search


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MMsINC code: MMs00575596

Type: Neutral
Formula: C₁₆H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)C(=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)11-4-6-12(17)7-5-11/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)=76.5359 kcal/mol

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

Topological Properties
Globularity: 0.00866106	Sterimol/B1: 2.37555	Sterimol/B2: 2.51256	Sterimol/B3: 2.52741
Sterimol/B4: 8.11112	Sterimol/L: 17.3216

Surface and Volume Properties
Accessible surface: 558.089	Positive charged surface: 317.702	Negative charged surface: 234.849	Volume: 291.25
Hydrophobic surface: 497.594	Hydrophilic surface: 60.495

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.