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MMsINC code: MMs01261704

Type: Neutral
Formula: C₁₆H₁₆ClN₅O₃

SMILES:

Clc1cc(ccc1NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C16H16ClN5O3/c1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h4-6,8H,7H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6319 kcal/mol

Physical Properties
Molecular Weight: 361.789 g/mol	logS: -3.89297	SlogP: 2.39182	Reactive groups: 0

Topological Properties
Globularity: 0.120299	Sterimol/B1: 2.52925	Sterimol/B2: 4.70623	Sterimol/B3: 5.26558
Sterimol/B4: 6.52907	Sterimol/L: 16.5832

Surface and Volume Properties
Accessible surface: 589.027	Positive charged surface: 386.876	Negative charged surface: 202.151	Volume: 312.875
Hydrophobic surface: 474.925	Hydrophilic surface: 114.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01261705
ENAMINE-ZINC02630253