MMsINC Database Search


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MMsINC code: MMs02028415

Type: Neutral
Formula: C₈H₉ClN₄

SMILES:

Clc1nc(c2ncn(c2n1)CC)C

InChI:

InChI=1/C8H9ClN4/c1-3-13-4-10-6-5(2)11-8(9)12-7(6)13/h4H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2706 kcal/mol

Physical Properties
Molecular Weight: 196.641 g/mol	logS: -3.34258	SlogP: 2.07442	Reactive groups: 1

Topological Properties
Globularity: 0.0684303	Sterimol/B1: 2.12385	Sterimol/B2: 3.47596	Sterimol/B3: 4.39242
Sterimol/B4: 5.67369	Sterimol/L: 11.5848

Surface and Volume Properties
Accessible surface: 384.425	Positive charged surface: 230.82	Negative charged surface: 153.605	Volume: 175.125
Hydrophobic surface: 309.874	Hydrophilic surface: 74.551

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.