MMsINC Database Search


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MMsINC code: MMs00641180

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NC(=O)c1occc1)cccc2

InChI:

InChI=1/C19H14ClN3O2/c20-14-9-7-13(8-10-14)12-23-16-5-2-1-4-15(16)21-19(23)22-18(24)17-6-3-11-25-17/h1-11H,12H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7088 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -6.52408	SlogP: 4.8497	Reactive groups: 0

Topological Properties
Globularity: 0.0791396	Sterimol/B1: 2.44047	Sterimol/B2: 3.61322	Sterimol/B3: 4.3142
Sterimol/B4: 10.6711	Sterimol/L: 15.3916

Surface and Volume Properties
Accessible surface: 587.262	Positive charged surface: 271.302	Negative charged surface: 315.96	Volume: 318.75
Hydrophobic surface: 507.84	Hydrophilic surface: 79.422

Pharmacophoric Properties
Hydrogen bond donors: 1	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.