MMsINC Database Search


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MMsINC code: MMs01207181

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(NC(CC)C)c2cc1)-c1occc1

InChI:

InChI=1/C16H16ClN3O/c1-3-10(2)18-15-12-7-6-11(17)9-13(12)19-16(20-15)14-5-4-8-21-14/h4-10H,3H2,1-2H3,(H,18,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3723 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -6.08573	SlogP: 4.7536	Reactive groups: 0

Topological Properties
Globularity: 0.107133	Sterimol/B1: 2.07625	Sterimol/B2: 4.6151	Sterimol/B3: 5.52656
Sterimol/B4: 9.28955	Sterimol/L: 13.4494

Surface and Volume Properties
Accessible surface: 546.434	Positive charged surface: 291.289	Negative charged surface: 249.928	Volume: 283.5
Hydrophobic surface: 464.067	Hydrophilic surface: 82.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.