MMsINC Database Search


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MMsINC code: MMs02134555

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=N\N(C)C

InChI:

InChI=1/C9H11N3O2/c1-11(2)10-7-8-3-5-9(6-4-8)12(13)14/h3-7H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3867 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -2.04886	SlogP: 1.4903	Reactive groups: 0

Topological Properties
Globularity: 0.0116507	Sterimol/B1: 2.37634	Sterimol/B2: 2.51319	Sterimol/B3: 2.71079
Sterimol/B4: 4.89149	Sterimol/L: 13.8845

Surface and Volume Properties
Accessible surface: 408.816	Positive charged surface: 257.632	Negative charged surface: 151.184	Volume: 184.375
Hydrophobic surface: 305.856	Hydrophilic surface: 102.96

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