APOLLO-ZINC02382639

MMsINC code: MMs00051861

• Type: Neutral
• Formula: C₄H₅IN₂
• SMILES: Ic1ncn(c1)C
• InChI: InChI=1/C4H5IN2/c1-7-2-4(5)6-3-7/h2-3H,1H3

Potential Energy
Epot(MMFF94)=5.99139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.002 g/mol
• logS: -1.18589
• SlogP: 1.3839
• Reactive groups: 0

Topological Properties

• Globularity: 0.041781
• Sterimol/B1: 2.35891
• Sterimol/B2: 2.5128
• Sterimol/B3: 2.94363
• Sterimol/B4: 4.07712
• Sterimol/L: 10.0359

Surface and Volume Properties

• Accessible surface: 297.511
• Positive charged surface: 157.96
• Negative charged surface: 139.55
• Volume: 117.875
• Hydrophobic surface: 255.641
• Hydrophilic surface: 41.87

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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