MMsINC Database Search


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MMsINC code: MMs01606067

Type: Neutral
Formula: C₁₅H₁₀ClN₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C15H10ClN3O2/c16-9-5-6-13(17-8-9)19-15(21)11-7-14(20)18-12-4-2-1-3-10(11)12/h1-8H,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6438 kcal/mol

Physical Properties
Molecular Weight: 299.717 g/mol	logS: -4.00862	SlogP: 2.7092	Reactive groups: 0

Topological Properties
Globularity: 0.00351276	Sterimol/B1: 2.19724	Sterimol/B2: 2.53664	Sterimol/B3: 2.55362
Sterimol/B4: 7.90102	Sterimol/L: 15.9847

Surface and Volume Properties
Accessible surface: 489.751	Positive charged surface: 235.988	Negative charged surface: 253.763	Volume: 256.5
Hydrophobic surface: 361.623	Hydrophilic surface: 128.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.