MMsINC Database Search


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MMsINC code: MMs01985255

Type: Neutral
Formula: C₈H₉ClN₄

SMILES:

Clc1ncnc2n(cnc12)C(C)C

InChI:

InChI=1/C8H9ClN4/c1-5(2)13-4-12-6-7(9)10-3-11-8(6)13/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7045 kcal/mol

Physical Properties
Molecular Weight: 196.641 g/mol	logS: -3.06592	SlogP: 2.1561	Reactive groups: 0

Topological Properties
Globularity: 0.147252	Sterimol/B1: 2.37214	Sterimol/B2: 3.89068	Sterimol/B3: 4.24595
Sterimol/B4: 4.87699	Sterimol/L: 11.1245

Surface and Volume Properties
Accessible surface: 378.745	Positive charged surface: 224.617	Negative charged surface: 154.128	Volume: 179
Hydrophobic surface: 246.447	Hydrophilic surface: 132.298

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.