MMsINC Database Search


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MMsINC code: MMs02467977

Type: Neutral
Formula: C₁₃H₁₉N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=NC1=O)NC1CC1

InChI:

InChI=1/C13H19N3O4/c1-7-5-16(11-4-9(18)10(6-17)20-11)13(19)15-12(7)14-8-2-3-8/h5,8-11,17-18H,2-4,6H2,1H3,(H,14,15,19)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7857 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -0.94006	SlogP: -0.0555	Reactive groups: 0

Topological Properties
Globularity: 0.0565747	Sterimol/B1: 2.13034	Sterimol/B2: 3.51995	Sterimol/B3: 3.60092
Sterimol/B4: 6.8349	Sterimol/L: 15.2939

Surface and Volume Properties
Accessible surface: 522.884	Positive charged surface: 370.773	Negative charged surface: 152.111	Volume: 262
Hydrophobic surface: 320.114	Hydrophilic surface: 202.77

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

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.