MMsINC Database Search


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MMsINC code: MMs03536791

Type: Neutral
Formula: C₁₂H₁₈N₅O₄+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)NCCOC)C

InChI:

InChI=1/C12H17N5O4/c1-15-10-9(11(19)16(2)12(15)20)17(7-14-10)6-8(18)13-4-5-21-3/h7H,4-6H2,1-3H3,(H,13,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1218 kcal/mol

Physical Properties
Molecular Weight: 296.307 g/mol	logS: -0.97915	SlogP: -1.027	Reactive groups: 0

Topological Properties
Globularity: 0.0499063	Sterimol/B1: 2.68935	Sterimol/B2: 3.80838	Sterimol/B3: 4.10669
Sterimol/B4: 6.05478	Sterimol/L: 16.207

Surface and Volume Properties
Accessible surface: 538.389	Positive charged surface: 468.491	Negative charged surface: 69.8971	Volume: 269.5
Hydrophobic surface: 366.206	Hydrophilic surface: 172.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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.