MMsINC Database Search


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MMsINC code: MMs02028399

Type: Neutral
Formula: C₇H₇ClN₄

SMILES:

Clc1nc2n(cnc2cn1)CC

InChI:

InChI=1/C7H7ClN4/c1-2-12-4-10-5-3-9-7(8)11-6(5)12/h3-4H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3281 kcal/mol

Physical Properties
Molecular Weight: 182.614 g/mol	logS: -3.02919	SlogP: 1.766	Reactive groups: 1

Topological Properties
Globularity: 0.0827427	Sterimol/B1: 2.16797	Sterimol/B2: 3.46315	Sterimol/B3: 4.3473
Sterimol/B4: 4.81849	Sterimol/L: 9.9848

Surface and Volume Properties
Accessible surface: 355.074	Positive charged surface: 215.688	Negative charged surface: 139.386	Volume: 156.875
Hydrophobic surface: 269.803	Hydrophilic surface: 85.271

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.