MMsINC Database Search


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

MMsINC code: MMs00070878

Type: Neutral
Formula: C₁₅H₁₇N₅O₃

SMILES:

o1cccc1CNc1nc2N(C)C(=O)NC(=O)c2n1CC(C)=C

InChI:

InChI=1/C15H17N5O3/c1-9(2)8-20-11-12(19(3)15(22)18-13(11)21)17-14(20)16-7-10-5-4-6-23-10/h4-6H,1,7-8H2,2-3H3,(H,16,17)(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.4231 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -3.22517	SlogP: 2.4967	Reactive groups: 0

Topological Properties
Globularity: 0.0735991	Sterimol/B1: 2.12876	Sterimol/B2: 2.69572	Sterimol/B3: 3.92389
Sterimol/B4: 8.92861	Sterimol/L: 15.1642

Surface and Volume Properties
Accessible surface: 547.869	Positive charged surface: 349.566	Negative charged surface: 198.303	Volume: 290.25
Hydrophobic surface: 350.69	Hydrophilic surface: 197.179

Pharmacophoric Properties
Hydrogen bond donors: 2	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.