MMsINC Database Search


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MMsINC code: MMs01993050

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1ccc(NCN2C(=O)c3c(cncc3)C2=O)cc1

InChI:

InChI=1/C14H10ClN3O2/c15-9-1-3-10(4-2-9)17-8-18-13(19)11-5-6-16-7-12(11)14(18)20/h1-7,17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.619 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -2.70718	SlogP: 2.4006	Reactive groups: 0

Topological Properties
Globularity: 0.10225	Sterimol/B1: 2.48855	Sterimol/B2: 3.51439	Sterimol/B3: 4.62961
Sterimol/B4: 5.30744	Sterimol/L: 14.9676

Surface and Volume Properties
Accessible surface: 483.017	Positive charged surface: 271.78	Negative charged surface: 211.237	Volume: 247.875
Hydrophobic surface: 369.449	Hydrophilic surface: 113.568

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.