PUBCHEM-ZINC05615251

MMsINC code: MMs03325252

• Type: Neutral
• Formula: C₁₂H₁₈N₅O₇P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OC)(OC)=O
• InChI: InChI=1/C12H18N5O7P/c1-21-25(20,22-2)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/t6-,8+,9+,12-/m1/s1

Potential Energy
Epot(MMFF94)=68.6943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.278 g/mol
• logS: -1.44062
• SlogP: -1.5295
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830869
• Sterimol/B1: 2.48898
• Sterimol/B2: 2.58831
• Sterimol/B3: 4.97984
• Sterimol/B4: 7.2588
• Sterimol/L: 16.8427

Surface and Volume Properties

• Accessible surface: 591.563
• Positive charged surface: 464.178
• Negative charged surface: 127.385
• Volume: 306.375
• Hydrophobic surface: 299.087
• Hydrophilic surface: 292.476

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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