NCID-ZINC05833939

MMsINC code: MMs02504231

• Type: Neutral
• Formula: C₁₂H₁₈N₅O₇P
• SMILES: P(OCC1OC(n2c3N=C(NC(=O)c3nc2)NCC)CC1O)(O)(O)=O
• InChI: InChI=1/C12H18N5O7P/c1-2-13-12-15-10-9(11(19)16-12)14-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,2-4H2,1H3,(H2,20,21,22)(H2,13,15,16,19)/t6-,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-39.5336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.278 g/mol
• logS: -1.07877
• SlogP: -1.9935
• Reactive groups: 0

Topological Properties

• Globularity: 0.0860163
• Sterimol/B1: 2.5411
• Sterimol/B2: 3.64627
• Sterimol/B3: 5.60704
• Sterimol/B4: 8.24318
• Sterimol/L: 16.8715

Surface and Volume Properties

• Accessible surface: 605.632
• Positive charged surface: 404.663
• Negative charged surface: 200.969
• Volume: 301.5
• Hydrophobic surface: 248.163
• Hydrophilic surface: 357.469

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