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MMsINC code: MMs01651075

Type: Tautomer
Formula: C₁₆H₂₃N₃O₃

SMILES:

O=C(Nc1cc(C)c(cc1[N+](=O)[O-])C)CN1CCCCC1C

InChI:

InChI=1/C16H23N3O3/c1-11-8-14(15(19(21)22)9-12(11)2)17-16(20)10-18-7-5-4-6-13(18)3/h8-9,13H,4-7,10H2,1-3H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.174 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -4.30429	SlogP: 3.02454	Reactive groups: 0

Topological Properties
Globularity: 0.0900036	Sterimol/B1: 2.17646	Sterimol/B2: 3.13592	Sterimol/B3: 4.99199
Sterimol/B4: 7.83131	Sterimol/L: 15.6529

Surface and Volume Properties
Accessible surface: 554.37	Positive charged surface: 355.556	Negative charged surface: 198.814	Volume: 297
Hydrophobic surface: 434.591	Hydrophilic surface: 119.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01651074
ENAMINE-ZINC06049295