MMsINC Database Search


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

MMsINC code: MMs03015821

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C(N\N=C\c1[nH]ccc1)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C16H17N5O/c1-3-21-11(2)19-14-9-12(6-7-15(14)21)16(22)20-18-10-13-5-4-8-17-13/h4-10,17H,3H2,1-2H3,(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4117 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -2.7675	SlogP: 2.72302	Reactive groups: 0

Topological Properties
Globularity: 0.0108676	Sterimol/B1: 2.08201	Sterimol/B2: 2.35711	Sterimol/B3: 3.52068
Sterimol/B4: 5.95157	Sterimol/L: 18.7981

Surface and Volume Properties
Accessible surface: 564.514	Positive charged surface: 338.985	Negative charged surface: 225.529	Volume: 290.25
Hydrophobic surface: 381.488	Hydrophilic surface: 183.026

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.