MMsINC Database Search


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

MMsINC code: MMs02470266

Type: Neutral
Formula: C₁₇H₂₀N₆+2

SMILES:

[NH2+]=C(N\N=C/c1ccc(cc1)-c1[n+](c2n(c1)C=CC(=C2)C)C)N

InChI:

InChI=1/C17H19N6/c1-12-7-8-23-11-15(22(2)16(23)9-12)14-5-3-13(4-6-14)10-20-21-17(18)19/h3-11H,1-2H3,(H4,18,19,21)/q+1/p+1/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9712 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -3.71987	SlogP: 0.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0208534	Sterimol/B1: 3.07496	Sterimol/B2: 3.18911	Sterimol/B3: 3.65108
Sterimol/B4: 5.41316	Sterimol/L: 18.818

Surface and Volume Properties
Accessible surface: 594.529	Positive charged surface: 460.265	Negative charged surface: 134.264	Volume: 313.875
Hydrophobic surface: 357.158	Hydrophilic surface: 237.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 5
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

MMs02470267
NCID-ZINC05520056