MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01324003

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O(CCNC(=O)Cc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C12H15N3O2/c1-17-7-6-13-12(16)8-11-14-9-4-2-3-5-10(9)15-11/h2-5H,6-8H2,1H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1954 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -1.98664	SlogP: 0.86797	Reactive groups: 0

Topological Properties
Globularity: 0.0274347	Sterimol/B1: 2.65868	Sterimol/B2: 2.8928	Sterimol/B3: 3.78757
Sterimol/B4: 4.76038	Sterimol/L: 16.6832

Surface and Volume Properties
Accessible surface: 493.179	Positive charged surface: 364.538	Negative charged surface: 128.64	Volume: 227.125
Hydrophobic surface: 397.951	Hydrophilic surface: 95.228

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.