MMsINC Database Search


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MMsINC code: MMs02395851

Type: Neutral
Formula: C₁₀H₁₀ClN₃O

SMILES:

Clc1cc2c(N=C(NC2=O)N(C)C)cc1

InChI:

InChI=1/C10H10ClN3O/c1-14(2)10-12-8-4-3-6(11)5-7(8)9(15)13-10/h3-5H,1-2H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.07586 kcal/mol

Physical Properties
Molecular Weight: 223.663 g/mol	logS: -2.66097	SlogP: 1.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0155587	Sterimol/B1: 2.37511	Sterimol/B2: 2.4546	Sterimol/B3: 2.51443
Sterimol/B4: 6.40651	Sterimol/L: 13.3993

Surface and Volume Properties
Accessible surface: 410.144	Positive charged surface: 253.604	Negative charged surface: 156.54	Volume: 198.25
Hydrophobic surface: 338.525	Hydrophilic surface: 71.619

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.