MMsINC Database Search


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MMsINC code: MMs01191050

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂

SMILES:

Clc1ccc(NC(=O)C2CC2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C16H12ClN3O2/c17-12-6-5-10(19-15(21)9-3-4-9)8-11(12)16-20-14-13(22-16)2-1-7-18-14/h1-2,5-9H,3-4H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6941 kcal/mol

Physical Properties
Molecular Weight: 313.744 g/mol	logS: -6.39727	SlogP: 3.8917	Reactive groups: 0

Topological Properties
Globularity: 0.0199941	Sterimol/B1: 2.90396	Sterimol/B2: 3.19164	Sterimol/B3: 3.55258
Sterimol/B4: 7.3119	Sterimol/L: 16.4883

Surface and Volume Properties
Accessible surface: 546.062	Positive charged surface: 312.048	Negative charged surface: 234.014	Volume: 277
Hydrophobic surface: 406.962	Hydrophilic surface: 139.1

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.