MMsINC Database Search


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MMsINC code: MMs03361215

Type: Ionized
Formula: C₁₇H₁₅N₄O₂-

SMILES:

O=C([O-])c1cc(N\N=C\c2nc3c(n2CC)cccc3)ccc1

InChI:

InChI=1/C17H16N4O2/c1-2-21-15-9-4-3-8-14(15)19-16(21)11-18-20-13-7-5-6-12(10-13)17(22)23/h3-11,20H,2H2,1H3,(H,22,23)/p-1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6188 kcal/mol

Physical Properties
Molecular Weight: 307.333 g/mol	logS: -3.7095	SlogP: 2.1321	Reactive groups: 0

Topological Properties
Globularity: 0.0120556	Sterimol/B1: 2.12495	Sterimol/B2: 2.5516	Sterimol/B3: 3.4394
Sterimol/B4: 7.95289	Sterimol/L: 18.2973

Surface and Volume Properties
Accessible surface: 570.597	Positive charged surface: 312.904	Negative charged surface: 257.693	Volume: 293.5
Hydrophobic surface: 398.834	Hydrophilic surface: 171.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03361214
PUBCHEM-ZINC05728171