SIAL-ZINC04533987

MMsINC code: MMs03919011

• Type: Neutral
• Formula: C₁₀H₁₆N₅O₇P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1NN=N)(O)(O)=O
• InChI: InChI=1/C10H16N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H2,11,13)(H,12,16,17)(H2,18,19,20)/t6-,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-56.2125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.24 g/mol
• logS: -0.12573
• SlogP: -1.49973
• Reactive groups: 0

Topological Properties

• Globularity: 0.162928
• Sterimol/B1: 2.34337
• Sterimol/B2: 3.45628
• Sterimol/B3: 5.00796
• Sterimol/B4: 8.45654
• Sterimol/L: 14.5135

Surface and Volume Properties

• Accessible surface: 562.065
• Positive charged surface: 316.687
• Negative charged surface: 245.378
• Volume: 274.5
• Hydrophobic surface: 217.449
• Hydrophilic surface: 344.616

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1