MMsINC Database Search


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MMsINC code: MMs02231676

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O1c2c(cc(cc2)C)-c2nc(ncc2C1O)N

InChI:

InChI=1/C12H11N3O2/c1-6-2-3-9-7(4-6)10-8(11(16)17-9)5-14-12(13)15-10/h2-5,11,16H,1H3,(H2,13,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.25456 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -3.33043	SlogP: 1.51302	Reactive groups: 0

Topological Properties
Globularity: 0.0381778	Sterimol/B1: 2.83868	Sterimol/B2: 2.90371	Sterimol/B3: 3.20138
Sterimol/B4: 6.60362	Sterimol/L: 11.741

Surface and Volume Properties
Accessible surface: 427.57	Positive charged surface: 284.611	Negative charged surface: 138.34	Volume: 209.875
Hydrophobic surface: 254.933	Hydrophilic surface: 172.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.