MMsINC Database Search


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MMsINC code: MMs02171855

Type: Neutral
Formula: C₁₅H₁₂ClN₅

SMILES:

Clc1ccc(N\C=C/c2nnnn2-c2ccccc2)cc1

InChI:

InChI=1/C15H12ClN5/c16-12-6-8-13(9-7-12)17-11-10-15-18-19-20-21(15)14-4-2-1-3-5-14/h1-11,17H/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0634 kcal/mol

Physical Properties
Molecular Weight: 297.749 g/mol	logS: -3.45637	SlogP: 3.3985	Reactive groups: 0

Topological Properties
Globularity: 0.00937747	Sterimol/B1: 2.51858	Sterimol/B2: 2.68753	Sterimol/B3: 3.03016
Sterimol/B4: 5.94045	Sterimol/L: 17.69

Surface and Volume Properties
Accessible surface: 525.099	Positive charged surface: 201.081	Negative charged surface: 290.375	Volume: 272.125
Hydrophobic surface: 488.454	Hydrophilic surface: 36.645

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.