MMsINC Database Search


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MMsINC code: MMs00064747

Type: Neutral
Formula: C₁₀H₁₆N₅O₂+

SMILES:

O=[N+]([O-])c1c[nH]nc1/C(=C/N(C)C)/C=[N+](C)C

InChI:

InChI=1/C10H16N5O2/c1-13(2)6-8(7-14(3)4)10-9(15(16)17)5-11-12-10/h5-7H,1-4H3,(H,11,12)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.976 kcal/mol

Physical Properties
Molecular Weight: 238.271 g/mol	logS: -0.91462	SlogP: 0.5633	Reactive groups: 0

Topological Properties
Globularity: 0.197501	Sterimol/B1: 3.95537	Sterimol/B2: 4.20521	Sterimol/B3: 4.56401
Sterimol/B4: 4.84437	Sterimol/L: 11.4608

Surface and Volume Properties
Accessible surface: 437.473	Positive charged surface: 327.97	Negative charged surface: 109.502	Volume: 222.25
Hydrophobic surface: 291.372	Hydrophilic surface: 146.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.