MMsINC Database Search


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

MMsINC code: MMs02361987

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1NC(=O)NC(NCCCc2ccccc2)=C1

InChI:

InChI=1/C13H15N3O2/c17-12-9-11(15-13(18)16-12)14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.7995 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.56589	SlogP: 0.88957	Reactive groups: 0

Topological Properties
Globularity: 0.0557367	Sterimol/B1: 3.39217	Sterimol/B2: 3.617	Sterimol/B3: 3.62108
Sterimol/B4: 4.60353	Sterimol/L: 16.1252

Surface and Volume Properties
Accessible surface: 483.303	Positive charged surface: 289.951	Negative charged surface: 193.352	Volume: 235.5
Hydrophobic surface: 305.621	Hydrophilic surface: 177.682

Pharmacophoric Properties
Hydrogen bond donors: 3	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.