MMsINC Database Search


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MMsINC code: MMs02552153

Type: Ionized
Formula: C₁₉H₁₆N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)C1CC1)n(nc2C1CC1)-c1ccccc1

InChI:

InChI=1/C19H17N3O2/c23-19(24)14-10-15(11-6-7-11)20-18-16(14)17(12-8-9-12)21-22(18)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8857 kcal/mol

Physical Properties
Molecular Weight: 318.356 g/mol	logS: -4.82402	SlogP: 2.5388	Reactive groups: 0

Topological Properties
Globularity: 0.0497021	Sterimol/B1: 2.5547	Sterimol/B2: 2.91609	Sterimol/B3: 3.40902
Sterimol/B4: 11.682	Sterimol/L: 13.7322

Surface and Volume Properties
Accessible surface: 552.398	Positive charged surface: 305.064	Negative charged surface: 242.685	Volume: 307.125
Hydrophobic surface: 397.832	Hydrophilic surface: 154.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02552152
OAKWOOD-ZINC04294505