MMsINC Database Search


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MMsINC code: MMs00820270

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(N)C1CCCN(C1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H17N3O3/c14-13(17)11-4-2-6-15(9-11)8-10-3-1-5-12(7-10)16(18)19/h1,3,5,7,11H,2,4,6,8-9H2,(H2,14,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4252 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.63398	SlogP: 1.5585	Reactive groups: 0

Topological Properties
Globularity: 0.107511	Sterimol/B1: 2.48272	Sterimol/B2: 3.47121	Sterimol/B3: 3.74674
Sterimol/B4: 6.33828	Sterimol/L: 14.8953

Surface and Volume Properties
Accessible surface: 481.167	Positive charged surface: 289.485	Negative charged surface: 191.681	Volume: 244.625
Hydrophobic surface: 291.843	Hydrophilic surface: 189.324

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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Ions/Tautomers related molecules

MMs00820271
CHEMBRIDGE-ZINC04987190