MMsINC Database Search


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MMsINC code: MMs02120947

Type: Neutral
Formula: C₉H₈ClN₃O

SMILES:

Clc1cc(N2C(=NNC2=O)C)ccc1

InChI:

InChI=1/C9H8ClN3O/c1-6-11-12-9(14)13(6)8-4-2-3-7(10)5-8/h2-5H,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8998 kcal/mol

Physical Properties
Molecular Weight: 209.636 g/mol	logS: -2.80669	SlogP: 2.203	Reactive groups: 0

Topological Properties
Globularity: 0.17334	Sterimol/B1: 2.07861	Sterimol/B2: 2.35534	Sterimol/B3: 4.67513
Sterimol/B4: 6.14456	Sterimol/L: 10.7712

Surface and Volume Properties
Accessible surface: 387.912	Positive charged surface: 179.316	Negative charged surface: 208.597	Volume: 180.25
Hydrophobic surface: 269.845	Hydrophilic surface: 118.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.