MMsINC Database Search


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MMsINC code: MMs03563674

Type: Neutral
Formula: C₁₅H₁₃ClN₆O

SMILES:

Clc1cc(NC(=O)\N=C(/Nc2[nH]c3c(n2)cccc3)\N)ccc1

InChI:

InChI=1/C15H13ClN6O/c16-9-4-3-5-10(8-9)18-15(23)22-13(17)21-14-19-11-6-1-2-7-12(11)20-14/h1-8H,(H5,17,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1142 kcal/mol

Physical Properties
Molecular Weight: 328.763 g/mol	logS: -5.43707	SlogP: 3.175	Reactive groups: 0

Topological Properties
Globularity: 0.00560456	Sterimol/B1: 2.52834	Sterimol/B2: 2.72765	Sterimol/B3: 4.32464
Sterimol/B4: 4.95225	Sterimol/L: 18.6323

Surface and Volume Properties
Accessible surface: 558.039	Positive charged surface: 316.272	Negative charged surface: 241.767	Volume: 286.5
Hydrophobic surface: 378.31	Hydrophilic surface: 179.729

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.