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MMsINC code: MMs02469882

Type: Neutral
Formula: C₁₆H₁₈N₆+2

SMILES:

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

InChI:

InChI=1/C16H17N6/c1-21-14(11-22-9-3-2-4-15(21)22)13-7-5-12(6-8-13)10-19-20-16(17)18/h2-11H,1H3,(H4,17,18,20)/q+1/p+1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0517 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -3.38947	SlogP: -0.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0253717	Sterimol/B1: 3.07923	Sterimol/B2: 3.26429	Sterimol/B3: 3.92072
Sterimol/B4: 4.79042	Sterimol/L: 19.1441

Surface and Volume Properties
Accessible surface: 564.167	Positive charged surface: 425.223	Negative charged surface: 138.944	Volume: 293.875
Hydrophobic surface: 320.865	Hydrophilic surface: 243.302

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

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Ions/Tautomers related molecules

MMs02469883
NCID-ZINC05519092