FDA-ZINC00896658

MMsINC code: MMs01725295

• Type: Neutral
• Formula: C₄H₁₃N₅+2
• SMILES: [NH2+]=C(N(C)C)NC(=[NH2+])N
• InChI: InChI=1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+2

Potential Energy
Epot(MMFF94)=-103.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.183 g/mol
• logS: -0.1856
• SlogP: -4.6735
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737552
• Sterimol/B1: 2.39499
• Sterimol/B2: 2.62403
• Sterimol/B3: 2.91107
• Sterimol/B4: 4.32484
• Sterimol/L: 10.1446

Surface and Volume Properties

• Accessible surface: 328.586
• Positive charged surface: 306.545
• Negative charged surface: 22.0413
• Volume: 134.875
• Hydrophobic surface: 141.757
• Hydrophilic surface: 186.829

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