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MMsINC code: MMs01645274

Type: Tautomer
Formula: C₁₃H₁₈N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CCCN(CC2)C)cc1

InChI:

InChI=1/C13H18N4O3/c1-15-5-2-6-16(8-7-15)11-4-3-10(13(14)18)9-12(11)17(19)20/h3-4,9H,2,5-8H2,1H3,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.697 kcal/mol

Physical Properties
Molecular Weight: 278.312 g/mol	logS: -2.60314	SlogP: 0.8356	Reactive groups: 0

Topological Properties
Globularity: 0.102355	Sterimol/B1: 2.4772	Sterimol/B2: 2.85219	Sterimol/B3: 4.94932
Sterimol/B4: 6.63405	Sterimol/L: 14.6538

Surface and Volume Properties
Accessible surface: 475.11	Positive charged surface: 327.239	Negative charged surface: 147.872	Volume: 257.125
Hydrophobic surface: 298.412	Hydrophilic surface: 176.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs01645273
ENAMINE-ZINC05930081