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MMsINC code: MMs03411624

Type: Ionized
Formula: C₁₅H₉N₉O-2

SMILES:

O=C(Nc1ccc(cc1)-c1nnn[n-]1)c1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C15H10N9O/c25-15(11-3-1-9(2-4-11)13-17-21-22-18-13)16-12-7-5-10(6-8-12)14-19-23-24-20-14/h1-8H,(H2-,16,17,18,19,20,21,22,23,24,25)/q-1/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6804 kcal/mol

Physical Properties
Molecular Weight: 331.299 g/mol	logS: -4.67613	SlogP: 0.5573	Reactive groups: 0

Topological Properties
Globularity: 0.0113675	Sterimol/B1: 2.14182	Sterimol/B2: 2.78559	Sterimol/B3: 3.17846
Sterimol/B4: 4.85925	Sterimol/L: 20.3844

Surface and Volume Properties
Accessible surface: 551.007	Positive charged surface: 188.479	Negative charged surface: 362.528	Volume: 286.5
Hydrophobic surface: 269.189	Hydrophilic surface: 281.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 8	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:

MMs03411623
PUBCHEM-ZINC05842610