MMsINC Database Search


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MMsINC code: MMs03436293

Type: Neutral
Formula: C₁₃H₁₈N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3C(CC)C)C)C

InChI:

InChI=1/C13H17N5O2/c1-5-7(2)18-8(3)6-17-9-10(14-12(17)18)16(4)13(20)15-11(9)19/h6-7H,5H2,1-4H3,(H,15,19,20)/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3158 kcal/mol

Physical Properties
Molecular Weight: 276.32 g/mol	logS: -2.6264	SlogP: 1.22942	Reactive groups: 0

Topological Properties
Globularity: 0.0774577	Sterimol/B1: 2.23682	Sterimol/B2: 2.49519	Sterimol/B3: 4.71151
Sterimol/B4: 7.37339	Sterimol/L: 13.3371

Surface and Volume Properties
Accessible surface: 493.723	Positive charged surface: 363.914	Negative charged surface: 129.809	Volume: 259.125
Hydrophobic surface: 285.146	Hydrophilic surface: 208.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.