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MMsINC code: MMs03723605

Type: Neutral
Formula: C₁₇H₂₀N₈O

SMILES:

O=C(C1Nc2cc(ccc2N1)C(N)N)c1[nH]c2c(n1)cc(cc2)C(N)N

InChI:

InChI=1/C17H20N8O/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/h1-6,14-16,22,24H,18-21H2,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4913 kcal/mol

Physical Properties
Molecular Weight: 352.402 g/mol	logS: -1.83216	SlogP: 0.6323	Reactive groups: 0

Topological Properties
Globularity: 0.0362036	Sterimol/B1: 2.40076	Sterimol/B2: 4.70954	Sterimol/B3: 4.94476
Sterimol/B4: 5.03624	Sterimol/L: 18.6442

Surface and Volume Properties
Accessible surface: 611.742	Positive charged surface: 425.696	Negative charged surface: 186.046	Volume: 321.625
Hydrophobic surface: 287.162	Hydrophilic surface: 324.58

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs03723606
PUBCHEM-ZINC06423881