MMsINC Database Search


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MMsINC code: MMs03217297

Type: Ionized
Formula: C₁₀H₁₀N₃O₂-

SMILES:

O=C([O-])c1ccc(NC=2NCCN=2)cc1

InChI:

InChI=1/C10H11N3O2/c14-9(15)7-1-3-8(4-2-7)13-10-11-5-6-12-10/h1-4H,5-6H2,(H,14,15)(H2,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5528 kcal/mol

Physical Properties
Molecular Weight: 204.209 g/mol	logS: -1.90165	SlogP: -0.5788	Reactive groups: 0

Topological Properties
Globularity: 0.0118391	Sterimol/B1: 2.37477	Sterimol/B2: 2.38002	Sterimol/B3: 2.91368
Sterimol/B4: 4.85376	Sterimol/L: 13.7833

Surface and Volume Properties
Accessible surface: 404.786	Positive charged surface: 255.224	Negative charged surface: 149.562	Volume: 188.5
Hydrophobic surface: 237.431	Hydrophilic surface: 167.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03217296
PUBCHEM-ZINC05161833