MMsINC Database Search


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MMsINC code: MMs02258501

Type: Neutral
Formula: C₁₃H₂₁N₄O₃+

SMILES:

Oc1c(\C=N\NC(=O)C[N+](C)(C)C)c(cnc1C)CO

InChI:

InChI=1/C13H20N4O3/c1-9-13(20)11(10(8-18)5-14-9)6-15-16-12(19)7-17(2,3)4/h5-6,18H,7-8H2,1-4H3,(H-,14,15,16,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.916 kcal/mol

Physical Properties
Molecular Weight: 281.336 g/mol	logS: -0.00208	SlogP: 0.01062	Reactive groups: 0

Topological Properties
Globularity: 0.0362366	Sterimol/B1: 1.969	Sterimol/B2: 3.50099	Sterimol/B3: 3.63171
Sterimol/B4: 8.48623	Sterimol/L: 15.599

Surface and Volume Properties
Accessible surface: 536.642	Positive charged surface: 454.984	Negative charged surface: 81.6581	Volume: 273.25
Hydrophobic surface: 331.509	Hydrophilic surface: 205.133

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.