MMsINC Database Search


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MMsINC code: MMs00427464

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C(NC(=O)C(C)C)C

InChI:

InChI=1/C14H16ClN3O2/c1-8(2)13(19)16-9(3)14-17-12(18-20-14)10-4-6-11(15)7-5-10/h4-9H,1-3H3,(H,16,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2421 kcal/mol

Physical Properties
Molecular Weight: 293.754 g/mol	logS: -4.80226	SlogP: 3.3187	Reactive groups: 0

Topological Properties
Globularity: 0.0697934	Sterimol/B1: 2.17836	Sterimol/B2: 3.53288	Sterimol/B3: 3.99087
Sterimol/B4: 6.89564	Sterimol/L: 17.918

Surface and Volume Properties
Accessible surface: 547.685	Positive charged surface: 289.98	Negative charged surface: 257.705	Volume: 270.375
Hydrophobic surface: 408.806	Hydrophilic surface: 138.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.