MMsINC Database Search


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MMsINC code: MMs03576233

Type: Neutral
Formula: C₁₃H₁₈N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3CCCOC)C)C

InChI:

InChI=1/C13H17N5O3/c1-8-7-18-9-10(16(2)13(20)15-11(9)19)14-12(18)17(8)5-4-6-21-3/h7H,4-6H2,1-3H3,(H,15,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8953 kcal/mol

Physical Properties
Molecular Weight: 292.319 g/mol	logS: -2.11462	SlogP: 0.46582	Reactive groups: 0

Topological Properties
Globularity: 0.0412356	Sterimol/B1: 2.44727	Sterimol/B2: 2.84828	Sterimol/B3: 3.36618
Sterimol/B4: 8.32657	Sterimol/L: 15.534

Surface and Volume Properties
Accessible surface: 527.484	Positive charged surface: 426.225	Negative charged surface: 101.259	Volume: 266.875
Hydrophobic surface: 333.899	Hydrophilic surface: 193.585

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