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MMsINC code: MMs00804937

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C(Nc1ncccc1C)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C17H18N4O3/c1-12-5-4-8-18-16(12)19-17(22)13-6-7-14(15(11-13)21(23)24)20-9-2-3-10-20/h4-8,11H,2-3,9-10H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.258 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.83848	SlogP: 3.15072	Reactive groups: 0

Topological Properties
Globularity: 0.0302129	Sterimol/B1: 2.17599	Sterimol/B2: 3.33544	Sterimol/B3: 3.42005
Sterimol/B4: 8.35312	Sterimol/L: 17.0982

Surface and Volume Properties
Accessible surface: 563.271	Positive charged surface: 353.07	Negative charged surface: 210.201	Volume: 301.125
Hydrophobic surface: 429.523	Hydrophilic surface: 133.748

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

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Ions/Tautomers related molecules: no related molecules available.