MMsINC Database Search


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MMsINC code: MMs01012351

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂

SMILES:

Clc1ccccc1CNC(=O)CN1N=Cn2c(cc3c2cccc3)C1=O

InChI:

InChI=1/C19H15ClN4O2/c20-15-7-3-1-6-14(15)10-21-18(25)11-24-19(26)17-9-13-5-2-4-8-16(13)23(17)12-22-24/h1-9,12H,10-11H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1074 kcal/mol

Physical Properties
Molecular Weight: 366.808 g/mol	logS: -5.07573	SlogP: 3.1247	Reactive groups: 0

Topological Properties
Globularity: 0.0257988	Sterimol/B1: 2.59133	Sterimol/B2: 3.6316	Sterimol/B3: 4.1087
Sterimol/B4: 5.17196	Sterimol/L: 20.1172

Surface and Volume Properties
Accessible surface: 617.142	Positive charged surface: 317.7	Negative charged surface: 293.878	Volume: 329.375
Hydrophobic surface: 485.861	Hydrophilic surface: 131.281

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.