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MMsINC code: MMs01633002

Type: Tautomer
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(NCC(N(C)C)c2ccccc2)cc1

InChI:

InChI=1/C17H20N4O3/c1-20(2)16(12-6-4-3-5-7-12)11-19-14-9-8-13(17(18)22)10-15(14)21(23)24/h3-10,16,19H,11H2,1-2H3,(H2,18,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.663 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.88948	SlogP: 2.504	Reactive groups: 0

Topological Properties
Globularity: 0.0867315	Sterimol/B1: 2.18184	Sterimol/B2: 3.8302	Sterimol/B3: 5.68371
Sterimol/B4: 5.80501	Sterimol/L: 15.9777

Surface and Volume Properties
Accessible surface: 556.888	Positive charged surface: 332.938	Negative charged surface: 223.95	Volume: 307.875
Hydrophobic surface: 387.328	Hydrophilic surface: 169.56

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

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:

MMs01633001
ENAMINE-ZINC05688174