MMsINC Database Search


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MMsINC code: MMs02048436

Type: Neutral
Formula: C₁₂H₁₂ClN₃O

SMILES:

Clc1cccc(NC=2NC(=O)C=C(N=2)C)c1C

InChI:

InChI=1/C12H12ClN3O/c1-7-6-11(17)16-12(14-7)15-10-5-3-4-9(13)8(10)2/h3-6H,1-2H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2276 kcal/mol

Physical Properties
Molecular Weight: 249.701 g/mol	logS: -3.5326	SlogP: 2.44992	Reactive groups: 0

Topological Properties
Globularity: 0.0401275	Sterimol/B1: 2.56722	Sterimol/B2: 2.69984	Sterimol/B3: 3.26828
Sterimol/B4: 6.33753	Sterimol/L: 13.3407

Surface and Volume Properties
Accessible surface: 446.326	Positive charged surface: 236.255	Negative charged surface: 210.071	Volume: 226.625
Hydrophobic surface: 345.417	Hydrophilic surface: 100.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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.