NCID-ZINC04411343

MMsINC code: MMs02385962

• Type: Neutral
• Formula: C₅H₁₅N₅+2
• SMILES: [NH2+]=C(NC(C)C)NC(=[NH2+])N
• InChI: InChI=1/C5H13N5/c1-3(2)9-5(8)10-4(6)7/h3H,1-2H3,(H6,6,7,8,9,10)/p+2

Potential Energy
Epot(MMFF94)=-114.627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.21 g/mol
• logS: -0.94601
• SlogP: -4.2371
• Reactive groups: 0

Topological Properties

• Globularity: 0.109416
• Sterimol/B1: 2.93245
• Sterimol/B2: 3.18534
• Sterimol/B3: 3.35178
• Sterimol/B4: 3.54898
• Sterimol/L: 11.6329

Surface and Volume Properties

• Accessible surface: 361.24
• Positive charged surface: 302.903
• Negative charged surface: 58.3364
• Volume: 152.5
• Hydrophobic surface: 117.834
• Hydrophilic surface: 243.406

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 5
• 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