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MMsINC code: MMs00782171

Type: Neutral
Formula: C₁₆H₁₉N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C16H19N7O2/c1-20-13-12(14(24)21(2)16(20)25)18-15(19-13)23-9-7-22(8-10-23)11-5-3-4-6-17-11/h3-6H,7-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.996 kcal/mol

Physical Properties
Molecular Weight: 341.375 g/mol	logS: -2.24718	SlogP: 0.7731	Reactive groups: 0

Topological Properties
Globularity: 0.0275268	Sterimol/B1: 2.09161	Sterimol/B2: 2.47666	Sterimol/B3: 3.66503
Sterimol/B4: 7.00036	Sterimol/L: 18.7274

Surface and Volume Properties
Accessible surface: 577.969	Positive charged surface: 456.837	Negative charged surface: 121.132	Volume: 309.875
Hydrophobic surface: 423.504	Hydrophilic surface: 154.465

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.