NCID-ZINC03872327

MMsINC code: MMs02381471

• Type: Neutral
• Formula: C₂₂H₂₇N₉O₄
• SMILES: O=C(Nc1cc(n(c1)C)C(=O)NCCC(N)=N)c1n(cc(NC(=O)c2n(cc(NC=O)c2)C)c1)C
• InChI: InChI=1/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)

Potential Energy
Epot(MMFF94)=41.4396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.517 g/mol
• logS: -1.40105
• SlogP: 1.90847
• Reactive groups: 1

Topological Properties

• Globularity: 0.00381047
• Sterimol/B1: 2.3134
• Sterimol/B2: 2.71676
• Sterimol/B3: 3.74007
• Sterimol/B4: 8.58719
• Sterimol/L: 24.3203

Surface and Volume Properties

• Accessible surface: 819.383
• Positive charged surface: 595.211
• Negative charged surface: 224.172
• Volume: 442.75
• Hydrophobic surface: 436.919
• Hydrophilic surface: 382.464

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0