MMsINC Database Search


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MMsINC code: MMs02323122

Type: Neutral
Formula: C₈H₉ClN₄

SMILES:

Clc1ncnc2n(cnc12)CCC

InChI:

InChI=1/C8H9ClN4/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h4-5H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3888 kcal/mol

Physical Properties
Molecular Weight: 196.641 g/mol	logS: -2.94048	SlogP: 2.1561	Reactive groups: 0

Topological Properties
Globularity: 0.0642651	Sterimol/B1: 2.5276	Sterimol/B2: 3.11436	Sterimol/B3: 3.9103
Sterimol/B4: 4.91144	Sterimol/L: 12.3889

Surface and Volume Properties
Accessible surface: 381.991	Positive charged surface: 242.89	Negative charged surface: 139.101	Volume: 175.5
Hydrophobic surface: 270.603	Hydrophilic surface: 111.388

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.