MMsINC Database Search


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MMsINC code: MMs02325047

Type: Neutral
Formula: C₁₀H₁₅N₄O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C[N+](C)(C)C

InChI:

InChI=1/C10H14N4O4/c1-14(2,3)7-9(15)12-11-6-8-4-5-10(18-8)13(16)17/h4-6H,7H2,1-3H3/p+1/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.832 kcal/mol

Physical Properties
Molecular Weight: 255.254 g/mol	logS: -2.39082	SlogP: 0.3441	Reactive groups: 0

Topological Properties
Globularity: 0.0380662	Sterimol/B1: 2.40089	Sterimol/B2: 3.86302	Sterimol/B3: 4.72388
Sterimol/B4: 5.08419	Sterimol/L: 16.0729

Surface and Volume Properties
Accessible surface: 492.586	Positive charged surface: 331.454	Negative charged surface: 161.132	Volume: 229.375
Hydrophobic surface: 253.289	Hydrophilic surface: 239.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.