MMsINC Database Search


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MMsINC code: MMs02512596

Type: Neutral
Formula: C₁₁H₁₇N₃O₄

SMILES:

O1N(CCO)C(CC1N1C=C(C)C(=O)NC1=O)C

InChI:

InChI=1/C11H17N3O4/c1-7-6-13(11(17)12-10(7)16)9-5-8(2)14(18-9)3-4-15/h6,8-9,15H,3-5H2,1-2H3,(H,12,16,17)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8257 kcal/mol

Physical Properties
Molecular Weight: 255.274 g/mol	logS: -0.59553	SlogP: -0.2138	Reactive groups: 1

Topological Properties
Globularity: 0.144783	Sterimol/B1: 2.49359	Sterimol/B2: 4.56411	Sterimol/B3: 5.2275
Sterimol/B4: 5.31541	Sterimol/L: 12.9715

Surface and Volume Properties
Accessible surface: 470.335	Positive charged surface: 337.681	Negative charged surface: 132.655	Volume: 234.375
Hydrophobic surface: 296.996	Hydrophilic surface: 173.339

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: no related molecules available.