MMsINC Database Search


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MMsINC code: MMs01264638

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCC(C)C

InChI:

InChI=1/C13H15N3O2/c1-8(2)7-14-13(18)11-9-5-3-4-6-10(9)12(17)16-15-11/h3-6,8H,7H2,1-2H3,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5258 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.09477	SlogP: 0.9063	Reactive groups: 0

Topological Properties
Globularity: 0.0275174	Sterimol/B1: 2.36381	Sterimol/B2: 3.71534	Sterimol/B3: 3.82112
Sterimol/B4: 5.54218	Sterimol/L: 14.8944

Surface and Volume Properties
Accessible surface: 468.812	Positive charged surface: 296.701	Negative charged surface: 172.111	Volume: 235.75
Hydrophobic surface: 293.481	Hydrophilic surface: 175.331

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.