MMsINC Database Search


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MMsINC code: MMs02395985

Type: Neutral
Formula: C₇H₇ClN₄O

SMILES:

ClCCn1c2N=CNC(=O)c2nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6459 kcal/mol

Physical Properties
Molecular Weight: 198.613 g/mol	logS: -1.81542	SlogP: 0.7915	Reactive groups: 1

Topological Properties
Globularity: 0.0675746	Sterimol/B1: 2.50845	Sterimol/B2: 2.61498	Sterimol/B3: 3.03531
Sterimol/B4: 5.64106	Sterimol/L: 11.5567

Surface and Volume Properties
Accessible surface: 365.581	Positive charged surface: 222.424	Negative charged surface: 143.156	Volume: 163
Hydrophobic surface: 157.021	Hydrophilic surface: 208.56

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.