MMsINC Database Search


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

MMsINC code: MMs02610681

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NC1CC1)-c1cccnc1

InChI:

InChI=1/C17H15N5/c1-2-13(11-19-7-1)15-10-16(20-14-3-4-14)22-17(21-15)12-5-8-18-9-6-12/h1-2,5-11,14H,3-4H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5014 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -3.5124	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.020996	Sterimol/B1: 2.71771	Sterimol/B2: 2.92414	Sterimol/B3: 3.08244
Sterimol/B4: 10.6252	Sterimol/L: 14.2571

Surface and Volume Properties
Accessible surface: 546.225	Positive charged surface: 371.48	Negative charged surface: 163.673	Volume: 285.375
Hydrophobic surface: 418.148	Hydrophilic surface: 128.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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.