NCID-ZINC01617766

MMsINC code: MMs02266784

• Type: Neutral
• Formula: C₁₄H₂₁N₇O₂
• SMILES: O=C(Nc1cc(n(c1)C)C(=O)NCCC(N)=N)C1N=C(N)CC1
• InChI: InChI=1/C14H21N7O2/c1-21-7-8(19-13(22)9-2-3-12(17)20-9)6-10(21)14(23)18-5-4-11(15)16/h6-7,9H,2-5H2,1H3,(H3,15,16)(H2,17,20)(H,18,23)(H,19,22)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=30.0473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.369 g/mol
• logS: -1.19035
• SlogP: -0.10173
• Reactive groups: 1

Topological Properties

• Globularity: 0.0238536
• Sterimol/B1: 2.96939
• Sterimol/B2: 3.08595
• Sterimol/B3: 3.29221
• Sterimol/B4: 9.12637
• Sterimol/L: 16.7794

Surface and Volume Properties

• Accessible surface: 604.158
• Positive charged surface: 442.849
• Negative charged surface: 161.309
• Volume: 297.875
• Hydrophobic surface: 290.308
• Hydrophilic surface: 313.85

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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