PUBCHEM-ZINC06521464

MMsINC code: MMs03779850

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₄
• SMILES: O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=NC1=O)NO
• InChI: InChI=1/C10H14N6O4/c1-5-3-16(10(18)12-9(5)14-19)8-2-6(13-15-11)7(4-17)20-8/h3,6-8,17,19H,2,4H2,1H3,(H,12,14,18)/t6-,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=67.0043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.26 g/mol
• logS: -0.66572
• SlogP: 0.4893
• Reactive groups: 1

Topological Properties

• Globularity: 0.149737
• Sterimol/B1: 2.37207
• Sterimol/B2: 3.59987
• Sterimol/B3: 5.27308
• Sterimol/B4: 5.87607
• Sterimol/L: 12.7503

Surface and Volume Properties

• Accessible surface: 486.44
• Positive charged surface: 283.974
• Negative charged surface: 202.466
• Volume: 237.125
• Hydrophobic surface: 212.914
• Hydrophilic surface: 273.526

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1