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MMsINC code: MMs02848678

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CNCC=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)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8942 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -2.88648	SlogP: 0.4135	Reactive groups: 0

Topological Properties
Globularity: 0.0118051	Sterimol/B1: 2.28347	Sterimol/B2: 3.17698	Sterimol/B3: 4.13971
Sterimol/B4: 4.80585	Sterimol/L: 18.0055

Surface and Volume Properties
Accessible surface: 510.305	Positive charged surface: 278.518	Negative charged surface: 231.788	Volume: 224.75
Hydrophobic surface: 229.214	Hydrophilic surface: 281.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02848679
PUBCHEM-ZINC02010313