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MMsINC code: MMs03522990

Type: Ionized
Formula: C₁₆H₂₁N₇+2

SMILES:

[NH2+]=C(N)c1cc(C)c(NN=Nc2ccc(cc2C)C(=[NH2+])N)cc1

InChI:

InChI=1/C16H19N7/c1-9-7-11(15(17)18)3-5-13(9)21-23-22-14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H3,17,18)(H3,19,20)(H,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3241 kcal/mol

Physical Properties
Molecular Weight: 311.393 g/mol	logS: -4.15289	SlogP: -0.65696	Reactive groups: 0

Topological Properties
Globularity: 0.0451158	Sterimol/B1: 2.16316	Sterimol/B2: 2.60146	Sterimol/B3: 4.70197
Sterimol/B4: 7.1521	Sterimol/L: 18.4886

Surface and Volume Properties
Accessible surface: 609.86	Positive charged surface: 427.905	Negative charged surface: 181.955	Volume: 311.75
Hydrophobic surface: 348.052	Hydrophilic surface: 261.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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:

Parent related molecule:

MMs03522989
PUBCHEM-ZINC06070098