MMsINC Database Search


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MMsINC code: MMs00796350

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

o1nc(nc1CNC(=O)c1ccccc1C)-c1ccc(OC)cc1

InChI:

InChI=1/C18H17N3O3/c1-12-5-3-4-6-15(12)18(22)19-11-16-20-17(21-24-16)13-7-9-14(23-2)10-8-13/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0259 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -5.62206	SlogP: 3.25002	Reactive groups: 0

Topological Properties
Globularity: 0.0603855	Sterimol/B1: 2.12133	Sterimol/B2: 3.72827	Sterimol/B3: 5.33529
Sterimol/B4: 5.38958	Sterimol/L: 18.9144

Surface and Volume Properties
Accessible surface: 596.906	Positive charged surface: 362.588	Negative charged surface: 234.318	Volume: 306.75
Hydrophobic surface: 496.505	Hydrophilic surface: 100.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.