MMsINC Database Search


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MMsINC code: MMs00059332

Type: Neutral
Formula: C₁₅H₁₀ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NC1=NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C15H10ClN3O2/c16-10-7-5-9(6-8-10)13(20)18-15-17-12-4-2-1-3-11(12)14(21)19-15/h1-8H,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.039 kcal/mol

Physical Properties
Molecular Weight: 299.717 g/mol	logS: -4.92217	SlogP: 2.6917	Reactive groups: 0

Topological Properties
Globularity: 2.7433e-07	Sterimol/B1: 2.09938	Sterimol/B2: 2.10063	Sterimol/B3: 4.23428
Sterimol/B4: 4.57923	Sterimol/L: 17.5907

Surface and Volume Properties
Accessible surface: 506.368	Positive charged surface: 233.894	Negative charged surface: 272.474	Volume: 260.5
Hydrophobic surface: 382.232	Hydrophilic surface: 124.136

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.