MMsINC Database Search


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MMsINC code: MMs02828708

Type: Neutral
Formula: C₁₂H₁₄N₃O₂+

SMILES:

O(C)c1ccc(-n2cc[n+](C)c2\C=N\O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2703 kcal/mol

Physical Properties
Molecular Weight: 232.263 g/mol	logS: -1.28012	SlogP: 1.4777	Reactive groups: 0

Topological Properties
Globularity: 0.0497831	Sterimol/B1: 2.69732	Sterimol/B2: 3.22172	Sterimol/B3: 4.68038
Sterimol/B4: 5.30844	Sterimol/L: 14.2073

Surface and Volume Properties
Accessible surface: 460.531	Positive charged surface: 365.505	Negative charged surface: 95.0265	Volume: 225.75
Hydrophobic surface: 299.226	Hydrophilic surface: 161.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.