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MMsINC code: MMs01190893

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)C2CCC2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C17H14ClN3O2/c18-13-7-6-11(20-16(22)10-3-1-4-10)9-12(13)17-21-15-14(23-17)5-2-8-19-15/h2,5-10H,1,3-4H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5566 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -6.91249	SlogP: 4.2818	Reactive groups: 0

Topological Properties
Globularity: 0.0286738	Sterimol/B1: 3.19127	Sterimol/B2: 3.3299	Sterimol/B3: 3.52068
Sterimol/B4: 7.52016	Sterimol/L: 16.5866

Surface and Volume Properties
Accessible surface: 559.267	Positive charged surface: 211.647	Negative charged surface: 180.141	Volume: 291.375
Hydrophobic surface: 472.177	Hydrophilic surface: 87.09

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.