MMsINC Database Search


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

MMsINC code: MMs00762053

Type: Neutral
Formula: C₁₈H₁₇N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C18H17N7/c1-25(2)13-9-7-12(8-10-13)11-19-23-18-21-17-16(22-24-18)14-5-3-4-6-15(14)20-17/h3-11H,1-2H3,(H2,20,21,23,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.356 kcal/mol

Physical Properties
Molecular Weight: 331.383 g/mol	logS: -5.30162	SlogP: 3.0181	Reactive groups: 0

Topological Properties
Globularity: 0.00237738	Sterimol/B1: 2.37529	Sterimol/B2: 2.51444	Sterimol/B3: 4.45712
Sterimol/B4: 4.56343	Sterimol/L: 20.9725

Surface and Volume Properties
Accessible surface: 608.032	Positive charged surface: 400.567	Negative charged surface: 202.04	Volume: 320.25
Hydrophobic surface: 465.624	Hydrophilic surface: 142.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.