PUBCHEM-ZINC05115121

MMsINC code: MMs03203269

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₃
• SMILES: O=C1NC(CC1)C(=O)NC(=O)C(NCC)Cc1[nH]cnc1
• InChI: InChI=1/C13H19N5O3/c1-2-15-10(5-8-6-14-7-16-8)13(21)18-12(20)9-3-4-11(19)17-9/h6-7,9-10,15H,2-5H2,1H3,(H,14,16)(H,17,19)(H,18,20,21)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=65.1924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.327 g/mol
• logS: -1.23618
• SlogP: -1.14833
• Reactive groups: 0

Topological Properties

• Globularity: 0.0850678
• Sterimol/B1: 2.21105
• Sterimol/B2: 3.19062
• Sterimol/B3: 3.78203
• Sterimol/B4: 8.05935
• Sterimol/L: 15.7934

Surface and Volume Properties

• Accessible surface: 548.947
• Positive charged surface: 397.812
• Negative charged surface: 151.135
• Volume: 272.75
• Hydrophobic surface: 332.712
• Hydrophilic surface: 216.235

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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