MMsINC Database Search


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

MMsINC code: MMs00760784

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C(\N=C(/Nc1ccc(cc1)C)\Nc1nc(cc(n1)C)C)C

InChI:

InChI=1/C16H19N5O/c1-10-5-7-14(8-6-10)20-16(19-13(4)22)21-15-17-11(2)9-12(3)18-15/h5-9H,1-4H3,(H2,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.644 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -4.34679	SlogP: 2.82836	Reactive groups: 0

Topological Properties
Globularity: 0.0346123	Sterimol/B1: 2.68426	Sterimol/B2: 3.14525	Sterimol/B3: 3.42873
Sterimol/B4: 8.40092	Sterimol/L: 15.9596

Surface and Volume Properties
Accessible surface: 567.197	Positive charged surface: 362.109	Negative charged surface: 205.088	Volume: 294.625
Hydrophobic surface: 481.899	Hydrophilic surface: 85.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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.