MMsINC Database Search


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MMsINC code: MMs02342181

Type: Neutral
Formula: C₈H₇ClN₄

SMILES:

Clc1nc(N)c2nc(ccc2n1)C

InChI:

InChI=1/C8H7ClN4/c1-4-2-3-5-6(11-4)7(10)13-8(9)12-5/h2-3H,1H3,(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7396 kcal/mol

Physical Properties
Molecular Weight: 194.625 g/mol	logS: -2.52664	SlogP: 1.56882	Reactive groups: 1

Topological Properties
Globularity: 0.0139782	Sterimol/B1: 2.09802	Sterimol/B2: 2.51201	Sterimol/B3: 3.59736
Sterimol/B4: 5.2692	Sterimol/L: 11.886

Surface and Volume Properties
Accessible surface: 372.481	Positive charged surface: 196.606	Negative charged surface: 175.875	Volume: 164.875
Hydrophobic surface: 241.769	Hydrophilic surface: 130.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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.