MMsINC Database Search


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MMsINC code: MMs02609965

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1cnc(Oc2cc(ccc2)C(=O)NC(C)(C)C)nc1

InChI:

InChI=1/C15H16ClN3O2/c1-15(2,3)19-13(20)10-5-4-6-12(7-10)21-14-17-8-11(16)9-18-14/h4-9H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.406 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -4.53424	SlogP: 3.4506	Reactive groups: 0

Topological Properties
Globularity: 0.0753931	Sterimol/B1: 1.969	Sterimol/B2: 4.32014	Sterimol/B3: 4.98631
Sterimol/B4: 6.28199	Sterimol/L: 15.5637

Surface and Volume Properties
Accessible surface: 549.081	Positive charged surface: 326.91	Negative charged surface: 222.17	Volume: 282.875
Hydrophobic surface: 441.888	Hydrophilic surface: 107.193

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.