MMsINC Database Search


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MMsINC code: MMs03446153

Type: Neutral
Formula: C₁₂H₁₉N₄O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCOC)C)CCC

InChI:

InChI=1/C12H18N4O3/c1-4-5-16-10-9(11(17)14-12(16)18)15(6-7-19-3)8(2)13-10/h4-7H2,1-3H3,(H,14,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5829 kcal/mol

Physical Properties
Molecular Weight: 267.309 g/mol	logS: -1.43384	SlogP: 0.60322	Reactive groups: 0

Topological Properties
Globularity: 0.108754	Sterimol/B1: 2.54172	Sterimol/B2: 4.1657	Sterimol/B3: 4.24414
Sterimol/B4: 5.9064	Sterimol/L: 15.2634

Surface and Volume Properties
Accessible surface: 502.375	Positive charged surface: 385.253	Negative charged surface: 117.121	Volume: 252.625
Hydrophobic surface: 320.812	Hydrophilic surface: 181.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.