MMsINC Database Search


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MMsINC code: MMs00968248

Type: Neutral
Formula: C₁₃H₁₂ClN₅

SMILES:

Clc1ccccc1NC=1n2nc(nc2N=C(C=1)C)C

InChI:

InChI=1/C13H12ClN5/c1-8-7-12(17-11-6-4-3-5-10(11)14)19-13(15-8)16-9(2)18-19/h3-7,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9485 kcal/mol

Physical Properties
Molecular Weight: 273.727 g/mol	logS: -4.03568	SlogP: 3.25642	Reactive groups: 0

Topological Properties
Globularity: 0.141404	Sterimol/B1: 2.69206	Sterimol/B2: 3.4346	Sterimol/B3: 5.00709
Sterimol/B4: 8.02784	Sterimol/L: 12.73

Surface and Volume Properties
Accessible surface: 488.39	Positive charged surface: 264.247	Negative charged surface: 224.143	Volume: 245.75
Hydrophobic surface: 405.697	Hydrophilic surface: 82.693

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.