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MMsINC code: MMs03469949

Type: Ionized
Formula: C₁₇H₁₇N₈O+

SMILES:

O\C(=C/1\N=C2CC(C=CC2=N\1)=C(N)N)\c1[nH]c2cc(ccc2n1)C(=[NH2+
])N

InChI:

InChI=1/C17H16N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-5,26H,6,20-21H2,(H3,18,19)(H,22,24)/p+1/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0394 kcal/mol

Physical Properties
Molecular Weight: 349.378 g/mol	logS: -3.89716	SlogP: -0.8041	Reactive groups: 0

Topological Properties
Globularity: 0.00768455	Sterimol/B1: 2.49761	Sterimol/B2: 2.70537	Sterimol/B3: 3.00467
Sterimol/B4: 6.09332	Sterimol/L: 20.3467

Surface and Volume Properties
Accessible surface: 597.39	Positive charged surface: 419.776	Negative charged surface: 177.614	Volume: 317.625
Hydrophobic surface: 238.471	Hydrophilic surface: 358.919

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03469947
PUBCHEM-ZINC05974289