MMsINC Database Search


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MMsINC code: MMs00653379

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1cc(ccc1)CNC(=O)c1nccnc1

InChI:

InChI=1/C12H10ClN3O/c13-10-3-1-2-9(6-10)7-16-12(17)11-8-14-4-5-15-11/h1-6,8H,7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9057 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -1.66984	SlogP: 2.3264	Reactive groups: 0

Topological Properties
Globularity: 0.0909609	Sterimol/B1: 2.44012	Sterimol/B2: 3.79109	Sterimol/B3: 4.66118
Sterimol/B4: 5.90306	Sterimol/L: 14.0697

Surface and Volume Properties
Accessible surface: 468.057	Positive charged surface: 282.126	Negative charged surface: 185.931	Volume: 223.125
Hydrophobic surface: 382.994	Hydrophilic surface: 85.063

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.