MMsINC Database Search


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

MMsINC code: MMs01875393

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCOC

InChI:

InChI=1/C15H17N3O2/c1-10-4-5-12-11(8-10)13-14(17-12)15(19)18(9-16-13)6-3-7-20-2/h4-5,8-9,17H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2728 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.24289	SlogP: 2.62842	Reactive groups: 0

Topological Properties
Globularity: 0.0309687	Sterimol/B1: 2.43509	Sterimol/B2: 3.08448	Sterimol/B3: 3.65487
Sterimol/B4: 5.70831	Sterimol/L: 17.6197

Surface and Volume Properties
Accessible surface: 527.607	Positive charged surface: 372.588	Negative charged surface: 149.39	Volume: 264.5
Hydrophobic surface: 418.221	Hydrophilic surface: 109.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.