MMsINC Database Search


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MMsINC code: MMs00816439

Type: Neutral
Formula: C₁₀H₁₃N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CN(C)C

InChI:

InChI=1/C10H13N3O3/c1-12(2)7-10(14)11-8-4-3-5-9(6-8)13(15)16/h3-6H,7H2,1-2H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1814 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -2.27509	SlogP: 1.0949	Reactive groups: 0

Topological Properties
Globularity: 0.060889	Sterimol/B1: 2.08559	Sterimol/B2: 3.69145	Sterimol/B3: 4.32337
Sterimol/B4: 4.84679	Sterimol/L: 14.6958

Surface and Volume Properties
Accessible surface: 434.436	Positive charged surface: 279.504	Negative charged surface: 154.932	Volume: 204.75
Hydrophobic surface: 312.952	Hydrophilic surface: 121.484

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.