MMsINC Database Search


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MMsINC code: MMs00542276

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

O1CCN(CC1)c1cc(N)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C11H15N3O3/c1-8-6-11(14(15)16)10(7-9(8)12)13-2-4-17-5-3-13/h6-7H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.115 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -2.27535	SlogP: 1.32202	Reactive groups: 0

Topological Properties
Globularity: 0.12131	Sterimol/B1: 3.5738	Sterimol/B2: 3.58443	Sterimol/B3: 4.53409
Sterimol/B4: 5.39564	Sterimol/L: 11.991

Surface and Volume Properties
Accessible surface: 430.973	Positive charged surface: 294.325	Negative charged surface: 136.648	Volume: 217
Hydrophobic surface: 289.541	Hydrophilic surface: 141.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.