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MMsINC code: MMs03779529

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O1C(CCC1N1C=C(C)C(=O)NC1=O)(C#N)CO

InChI:

InChI=1/C11H13N3O4/c1-7-4-14(10(17)13-9(7)16)8-2-3-11(5-12,6-15)18-8/h4,8,15H,2-3,6H2,1H3,(H,13,16,17)/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7591 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -1.07459	SlogP: -0.166816	Reactive groups: 0

Topological Properties
Globularity: 0.124112	Sterimol/B1: 3.20863	Sterimol/B2: 3.78513	Sterimol/B3: 4.24245
Sterimol/B4: 4.98133	Sterimol/L: 12.8048

Surface and Volume Properties
Accessible surface: 445.232	Positive charged surface: 268.616	Negative charged surface: 176.616	Volume: 220.75
Hydrophobic surface: 229.92	Hydrophilic surface: 215.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03779530
PUBCHEM-ZINC06521131