MMsINC Database Search


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MMsINC code: MMs02108924

Type: Neutral
Formula: C₁₀H₁₁ClN₄

SMILES:

Clc1ccc(cc1)-c1nnnn1C(C)C

InChI:

InChI=1/C10H11ClN4/c1-7(2)15-10(12-13-14-15)8-3-5-9(11)6-4-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6726 kcal/mol

Physical Properties
Molecular Weight: 222.679 g/mol	logS: -3.30384	SlogP: 2.6699	Reactive groups: 0

Topological Properties
Globularity: 0.128944	Sterimol/B1: 2.34651	Sterimol/B2: 2.90247	Sterimol/B3: 4.63113
Sterimol/B4: 5.92131	Sterimol/L: 12.0655

Surface and Volume Properties
Accessible surface: 412.648	Positive charged surface: 175.919	Negative charged surface: 202.987	Volume: 205.125
Hydrophobic surface: 336.98	Hydrophilic surface: 75.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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.