MMsINC Database Search


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MMsINC code: MMs00817194

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃

SMILES:

Clc1cc(OC(C(O\N=C(/N)\c2cccnc2)=O)C)ccc1

InChI:

InChI=1/C15H14ClN3O3/c1-10(21-13-6-2-5-12(16)8-13)15(20)22-19-14(17)11-4-3-7-18-9-11/h2-10H,1H3,(H2,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.08 kcal/mol

Physical Properties
Molecular Weight: 319.748 g/mol	logS: -3.80841	SlogP: 2.366	Reactive groups: 0

Topological Properties
Globularity: 0.0290142	Sterimol/B1: 2.38301	Sterimol/B2: 3.519	Sterimol/B3: 4.96366
Sterimol/B4: 5.18262	Sterimol/L: 18.0547

Surface and Volume Properties
Accessible surface: 561.121	Positive charged surface: 316.088	Negative charged surface: 245.033	Volume: 285.375
Hydrophobic surface: 418.937	Hydrophilic surface: 142.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.