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MMsINC code: MMs02814809

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

OC(=O)CCCCCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H17N5O2/c13-11-10-12(15-7-14-11)17(8-16-10)6-4-2-1-3-5-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5203 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -2.39638	SlogP: 1.71	Reactive groups: 0

Topological Properties
Globularity: 0.0446525	Sterimol/B1: 2.49031	Sterimol/B2: 2.70248	Sterimol/B3: 3.86387
Sterimol/B4: 6.66208	Sterimol/L: 18.0534

Surface and Volume Properties
Accessible surface: 517.747	Positive charged surface: 400.139	Negative charged surface: 117.608	Volume: 249
Hydrophobic surface: 263.383	Hydrophilic surface: 254.364

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs02814810
PUBCHEM-ZINC01569549