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MMsINC code: MMs00707792

Type: Ionized
Formula: C₁₄H₂₁N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C\C=C\C)N1CC[NH2+]CC1)C

InChI:

InChI=1/C14H20N6O2/c1-3-4-7-20-10-11(18(2)14(22)17-12(10)21)16-13(20)19-8-5-15-6-9-19/h3-4,15H,5-9H2,1-2H3,(H,17,21,22)/p+1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3626 kcal/mol

Physical Properties
Molecular Weight: 305.362 g/mol	logS: -2.04149	SlogP: -0.5914	Reactive groups: 0

Topological Properties
Globularity: 0.171652	Sterimol/B1: 2.22622	Sterimol/B2: 2.39816	Sterimol/B3: 5.26076
Sterimol/B4: 8.32555	Sterimol/L: 13.664

Surface and Volume Properties
Accessible surface: 534.11	Positive charged surface: 422.313	Negative charged surface: 111.797	Volume: 292.75
Hydrophobic surface: 301.649	Hydrophilic surface: 232.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs00707791
CHEMBRIDGE-ZINC02345329