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MMsINC code: MMs03545662

Type: Ionized
Formula: C₁₆H₁₇N₅+2

SMILES:

[NH2+]=C(N)c1cc(cc2[nH]c(cc12)-c1ccccc1)C(=[NH2+])N

InChI:

InChI=1/C16H15N5/c17-15(18)10-6-12(16(19)20)11-8-13(21-14(11)7-10)9-4-2-1-3-5-9/h1-8,21H,(H3,17,18)(H3,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9936 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.92694	SlogP: -1.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0533286	Sterimol/B1: 3.05611	Sterimol/B2: 3.22004	Sterimol/B3: 3.7349
Sterimol/B4: 6.3425	Sterimol/L: 15.8077

Surface and Volume Properties
Accessible surface: 532.259	Positive charged surface: 363.801	Negative charged surface: 164.479	Volume: 277.375
Hydrophobic surface: 269.412	Hydrophilic surface: 262.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03545661
PUBCHEM-ZINC06116685