MMsINC Database Search


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

MMsINC code: MMs01804602

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC(C)C

InChI:

InChI=1/C15H17N3O/c1-10(2)7-8-18-9-16-13-11-5-3-4-6-12(11)17-14(13)15(18)19/h3-6,9-10,17H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1551 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.98398	SlogP: 3.3296	Reactive groups: 0

Topological Properties
Globularity: 0.044113	Sterimol/B1: 2.71088	Sterimol/B2: 3.01678	Sterimol/B3: 4.02269
Sterimol/B4: 4.72939	Sterimol/L: 16.153

Surface and Volume Properties
Accessible surface: 492.675	Positive charged surface: 315.551	Negative charged surface: 171.758	Volume: 254.5
Hydrophobic surface: 355.964	Hydrophilic surface: 136.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.