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MMsINC code: MMs02259062

Type: Neutral
Formula: C₁₇H₂₂N₇+3

SMILES:

[NH2+]=C(Nc1cc2c([n+](ccc2)C)cc1)Nc1[n+](ccc(n1)NC)C

InChI:

InChI=1/C17H20N7/c1-19-15-8-10-24(3)17(21-15)22-16(18)20-13-6-7-14-12(11-13)5-4-9-23(14)2/h4-11H,1-3H3,(H3,18,19,20,21,22)/q+1/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.82009 kcal/mol

Physical Properties
Molecular Weight: 324.412 g/mol	logS: -3.36852	SlogP: 0.283	Reactive groups: 0

Topological Properties
Globularity: 0.031068	Sterimol/B1: 2.80345	Sterimol/B2: 3.57181	Sterimol/B3: 4.20227
Sterimol/B4: 6.58563	Sterimol/L: 17.2667

Surface and Volume Properties
Accessible surface: 598.316	Positive charged surface: 494.114	Negative charged surface: 99.7307	Volume: 323.75
Hydrophobic surface: 396.251	Hydrophilic surface: 202.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 6
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

MMs02259063
NCID-ZINC01607241