MMsINC Database Search


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MMsINC code: MMs03460956

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1Cn1nc(cc1C)C

InChI:

InChI=1/C12H13N3O2/c1-9-7-10(2)14(13-9)8-11-5-3-4-6-12(11)15(16)17/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9544 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.89984	SlogP: 2.72284	Reactive groups: 0

Topological Properties
Globularity: 0.150849	Sterimol/B1: 2.47809	Sterimol/B2: 3.76446	Sterimol/B3: 4.47254
Sterimol/B4: 6.38406	Sterimol/L: 12.0833

Surface and Volume Properties
Accessible surface: 432.328	Positive charged surface: 239.069	Negative charged surface: 193.259	Volume: 220.25
Hydrophobic surface: 352.814	Hydrophilic surface: 79.514

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.