MMsINC Database Search


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MMsINC code: MMs02471728

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O\N=C(/Cc1[n+]([O-])c(ccc1)C)\c1cccnc1

InChI:

InChI=1/C13H13N3O2/c1-10-4-2-6-12(16(10)18)8-13(15-17)11-5-3-7-14-9-11/h2-7,9,17H,8H2,1H3/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6031 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -1.6177	SlogP: 1.44439	Reactive groups: 0

Topological Properties
Globularity: 0.10566	Sterimol/B1: 2.33243	Sterimol/B2: 3.0656	Sterimol/B3: 4.38835
Sterimol/B4: 5.42633	Sterimol/L: 14.188

Surface and Volume Properties
Accessible surface: 465.606	Positive charged surface: 296.165	Negative charged surface: 169.441	Volume: 232
Hydrophobic surface: 367.296	Hydrophilic surface: 98.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.