MMsINC Database Search


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MMsINC code: MMs00339843

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

o1c2c(ncnc2NCCCO)c2c1cccc2

InChI:

InChI=1/C13H13N3O2/c17-7-3-6-14-13-12-11(15-8-16-13)9-4-1-2-5-10(9)18-12/h1-2,4-5,8,17H,3,6-7H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7697 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.6555	SlogP: 2.1703	Reactive groups: 0

Topological Properties
Globularity: 0.0099128	Sterimol/B1: 2.37451	Sterimol/B2: 2.37708	Sterimol/B3: 4.20861
Sterimol/B4: 5.66416	Sterimol/L: 16.4439

Surface and Volume Properties
Accessible surface: 480.17	Positive charged surface: 340.623	Negative charged surface: 133.704	Volume: 228.5
Hydrophobic surface: 327.857	Hydrophilic surface: 152.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.