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MMsINC code: MMs00784922

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₃

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)ccc1

InChI:

InChI=1/C19H15ClN4O3/c20-14-4-1-5-15(9-14)23-19(25)17-10-16(24(26)27)6-7-18(17)22-12-13-3-2-8-21-11-13/h1-11,22H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.796 kcal/mol

Physical Properties
Molecular Weight: 382.807 g/mol	logS: -5.18561	SlogP: 4.774	Reactive groups: 0

Topological Properties
Globularity: 0.0547502	Sterimol/B1: 3.25802	Sterimol/B2: 3.96316	Sterimol/B3: 4.4247
Sterimol/B4: 10.6575	Sterimol/L: 14.4318

Surface and Volume Properties
Accessible surface: 628.245	Positive charged surface: 315.324	Negative charged surface: 312.921	Volume: 334
Hydrophobic surface: 495.453	Hydrophilic surface: 132.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.