MMsINC Database Search


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MMsINC code: MMs02255088

Type: Neutral
Formula: C₇H₇ClN₄O

SMILES:

ClCCN1C=Nc2nc[nH]c2C1=O

InChI:

InChI=1/C7H7ClN4O/c8-1-2-12-4-11-6-5(7(12)13)9-3-10-6/h3-4H,1-2H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.89501 kcal/mol

Physical Properties
Molecular Weight: 198.613 g/mol	logS: -1.81542	SlogP: 0.7641	Reactive groups: 1

Topological Properties
Globularity: 0.0626585	Sterimol/B1: 2.60868	Sterimol/B2: 2.94993	Sterimol/B3: 3.56234
Sterimol/B4: 3.88693	Sterimol/L: 12.828

Surface and Volume Properties
Accessible surface: 362.627	Positive charged surface: 219.368	Negative charged surface: 143.259	Volume: 163.25
Hydrophobic surface: 147.174	Hydrophilic surface: 215.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.