MMsINC Database Search


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MMsINC code: MMs02848679

Type: Ionized
Formula: C₁₀H₁₃N₄O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C[NH2+]CC=C

InChI:

InChI=1/C10H12N4O4/c1-2-5-11-7-9(15)13-12-6-8-3-4-10(18-8)14(16)17/h2-4,6,11H,1,5,7H2,(H,13,15)/p+1/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8485 kcal/mol

Physical Properties
Molecular Weight: 253.238 g/mol	logS: -2.86209	SlogP: -0.6127	Reactive groups: 0

Topological Properties
Globularity: 0.0173684	Sterimol/B1: 2.38395	Sterimol/B2: 3.59287	Sterimol/B3: 4.09684
Sterimol/B4: 4.70084	Sterimol/L: 17.8342

Surface and Volume Properties
Accessible surface: 517.367	Positive charged surface: 293.506	Negative charged surface: 223.861	Volume: 229.25
Hydrophobic surface: 231.186	Hydrophilic surface: 286.181

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

search links for this molecule:

Parent related molecule:

MMs02848678
PUBCHEM-ZINC02010313