MMsINC Database Search


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MMsINC code: MMs03779453

Type: Ionized
Formula: C₁₉H₁₃N₄O₂-

SMILES:

O=C([O-])c1nc2c(nc1-c1ccccc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C19H14N4O2/c1-12-15-18(23(22-12)14-10-6-3-7-11-14)21-16(17(20-15)19(24)25)13-8-4-2-5-9-13/h2-11H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.246 kcal/mol

Physical Properties
Molecular Weight: 329.339 g/mol	logS: -5.16639	SlogP: 2.15442	Reactive groups: 0

Topological Properties
Globularity: 0.0472211	Sterimol/B1: 2.08347	Sterimol/B2: 3.12763	Sterimol/B3: 3.32792
Sterimol/B4: 9.77892	Sterimol/L: 14.5338

Surface and Volume Properties
Accessible surface: 569.096	Positive charged surface: 290.834	Negative charged surface: 276.843	Volume: 305.5
Hydrophobic surface: 456.925	Hydrophilic surface: 112.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03779452
PUBCHEM-ZINC06521051