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MMsINC code: MMs00485045

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O=C1N2C(CCC2)C(=O)NC1Cc1nc[nH]c1

InChI:

InChI=1/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4673 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.11742	SlogP: -0.55843	Reactive groups: 0

Topological Properties
Globularity: 0.0855824	Sterimol/B1: 2.55445	Sterimol/B2: 4.24857	Sterimol/B3: 4.25437
Sterimol/B4: 4.35927	Sterimol/L: 13.43

Surface and Volume Properties
Accessible surface: 434.085	Positive charged surface: 326.916	Negative charged surface: 107.168	Volume: 214.375
Hydrophobic surface: 285.124	Hydrophilic surface: 148.961

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.