MMsINC Database Search


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MMsINC code: MMs03616139

Type: Neutral
Formula: C₈H₉N₆O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)CC(=O)NN3)C

InChI:

InChI=1/C8H8N6O3/c1-13-5-4(6(16)10-8(13)17)14-2-3(15)11-12-7(14)9-5/h2H2,1H3,(H3,9,10,11,12,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0213 kcal/mol

Physical Properties
Molecular Weight: 237.199 g/mol	logS: -1.41989	SlogP: -1.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0199654	Sterimol/B1: 2.09904	Sterimol/B2: 2.3847	Sterimol/B3: 2.65935
Sterimol/B4: 6.33834	Sterimol/L: 12.1958

Surface and Volume Properties
Accessible surface: 395.566	Positive charged surface: 286.395	Negative charged surface: 109.171	Volume: 186.75
Hydrophobic surface: 105.782	Hydrophilic surface: 289.784

Pharmacophoric Properties
Hydrogen bond donors: 2	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.