MMsINC Database Search


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MMsINC code: MMs00382970

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)CN1CCC(CC1)C

InChI:

InChI=1/C15H21N3O3/c1-11-5-7-17(8-6-11)10-15(19)16-14-9-13(18(20)21)4-3-12(14)2/h3-4,9,11H,5-8,10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9258 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -3.70493	SlogP: 2.57362	Reactive groups: 0

Topological Properties
Globularity: 0.0555587	Sterimol/B1: 2.0279	Sterimol/B2: 2.95769	Sterimol/B3: 4.05503
Sterimol/B4: 8.13502	Sterimol/L: 15.6783

Surface and Volume Properties
Accessible surface: 538.996	Positive charged surface: 348.471	Negative charged surface: 190.525	Volume: 282.375
Hydrophobic surface: 408.964	Hydrophilic surface: 130.032

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

MMs00382971
ASINEX-ZINC04853436