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MMsINC code: MMs02011545

Type: Neutral
Formula: C₁₄H₁₆N₇+

SMILES:

[nH+]1c2ncnc(N\N=C\c3ccc(N(C)C)cc3)c2[nH]c1

InChI:

InChI=1/C14H15N7/c1-21(2)11-5-3-10(4-6-11)7-19-20-14-12-13(16-8-15-12)17-9-18-14/h3-9H,1-2H3,(H2,15,16,17,18,20)/p+1/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1089 kcal/mol

Physical Properties
Molecular Weight: 282.331 g/mol	logS: -3.30825	SlogP: 1.284	Reactive groups: 0

Topological Properties
Globularity: 0.00375176	Sterimol/B1: 2.37926	Sterimol/B2: 2.38495	Sterimol/B3: 3.44521
Sterimol/B4: 5.86128	Sterimol/L: 18.0741

Surface and Volume Properties
Accessible surface: 553.328	Positive charged surface: 448.936	Negative charged surface: 104.392	Volume: 275.25
Hydrophobic surface: 330.412	Hydrophilic surface: 222.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs02011546
IFLAB-ZINC04063173