PUBCHEM-ZINC03634694

MMsINC code: MMs03029038

• Type: Neutral
• Formula: C₁₅H₂₀N₄O₃
• SMILES: O(C)c1cc2c([nH]cc2CCNC(=O)CNC(=O)CN)cc1
• InChI: InChI=1/C15H20N4O3/c1-22-11-2-3-13-12(6-11)10(8-18-13)4-5-17-15(21)9-19-14(20)7-16/h2-3,6,8,18H,4-5,7,9,16H2,1H3,(H,17,21)(H,19,20)

Potential Energy
Epot(MMFF94)=69.2672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.35 g/mol
• logS: -1.79669
• SlogP: -0.08993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0343676
• Sterimol/B1: 2.51607
• Sterimol/B2: 3.12649
• Sterimol/B3: 3.36883
• Sterimol/B4: 8.64466
• Sterimol/L: 18.4794

Surface and Volume Properties

• Accessible surface: 594.656
• Positive charged surface: 432.171
• Negative charged surface: 156.926
• Volume: 291
• Hydrophobic surface: 362.612
• Hydrophilic surface: 232.044

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1