MMsINC Database Search


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MMsINC code: MMs02417157

Type: Neutral
Formula: C₁₂H₁₃ClN₄

SMILES:

Clc1ncnc(NC(C)c2ccccc2)c1N

InChI:

InChI=1/C12H13ClN4/c1-8(9-5-3-2-4-6-9)17-12-10(14)11(13)15-7-16-12/h2-8H,14H2,1H3,(H,15,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7222 kcal/mol

Physical Properties
Molecular Weight: 248.717 g/mol	logS: -3.257	SlogP: 2.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0992449	Sterimol/B1: 2.21218	Sterimol/B2: 2.76817	Sterimol/B3: 4.81928
Sterimol/B4: 5.66781	Sterimol/L: 14.2234

Surface and Volume Properties
Accessible surface: 464.461	Positive charged surface: 261.212	Negative charged surface: 203.249	Volume: 231.625
Hydrophobic surface: 327.292	Hydrophilic surface: 137.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.