MMsINC Database Search


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

MMsINC code: MMs01753763

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)C(C)C

InChI:

InChI=1/C12H15N3O/c1-8(2)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8867 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.19343	SlogP: 2.1015	Reactive groups: 0

Topological Properties
Globularity: 0.0759722	Sterimol/B1: 2.90109	Sterimol/B2: 3.15925	Sterimol/B3: 3.83261
Sterimol/B4: 3.9244	Sterimol/L: 14.8282

Surface and Volume Properties
Accessible surface: 463.118	Positive charged surface: 300.413	Negative charged surface: 162.704	Volume: 217.875
Hydrophobic surface: 329.742	Hydrophilic surface: 133.376

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.