MMsINC Database Search


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MMsINC code: MMs02810202

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O=C(NC(C(=O)NN)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C10H12N4O4/c1-6(9(15)13-11)12-10(16)7-3-2-4-8(5-7)14(17)18/h2-6H,11H2,1H3,(H,12,16)(H,13,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0149 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -2.90694	SlogP: -0.297	Reactive groups: 0

Topological Properties
Globularity: 0.0385781	Sterimol/B1: 2.27909	Sterimol/B2: 2.67972	Sterimol/B3: 4.10829
Sterimol/B4: 5.71129	Sterimol/L: 15.7785

Surface and Volume Properties
Accessible surface: 456.52	Positive charged surface: 227.85	Negative charged surface: 228.67	Volume: 217.375
Hydrophobic surface: 192.81	Hydrophilic surface: 263.71

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.