MMsINC Database Search


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MMsINC code: MMs03520417

Type: Neutral
Formula: C₁₄H₂₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCCC)NNC(C)=C)C

InChI:

InChI=1/C14H22N6O2/c1-5-6-7-8-20-10-11(15-13(20)18-17-9(2)3)19(4)14(22)16-12(10)21/h17H,2,5-8H2,1,3-4H3,(H2,15,16,18,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0274 kcal/mol

Physical Properties
Molecular Weight: 307.378 g/mol	logS: -2.81241	SlogP: 1.5085	Reactive groups: 1

Topological Properties
Globularity: 0.0602707	Sterimol/B1: 2.73325	Sterimol/B2: 3.67874	Sterimol/B3: 5.7941
Sterimol/B4: 8.04292	Sterimol/L: 14.7739

Surface and Volume Properties
Accessible surface: 574.757	Positive charged surface: 407.963	Negative charged surface: 166.794	Volume: 298.875
Hydrophobic surface: 347.671	Hydrophilic surface: 227.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.