MMsINC Database Search


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MMsINC code: MMs01669064

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

O=C(NC(C(=O)NCCC)C)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19N3O4/c1-4-7-15-13(18)10(3)16-14(19)11-5-6-12(17(20)21)9(2)8-11/h5-6,8,10H,4,7H2,1-3H3,(H,15,18)(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4145 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -3.51047	SlogP: 1.54772	Reactive groups: 0

Topological Properties
Globularity: 0.030043	Sterimol/B1: 2.51709	Sterimol/B2: 3.73676	Sterimol/B3: 4.20442
Sterimol/B4: 5.02485	Sterimol/L: 18.6465

Surface and Volume Properties
Accessible surface: 557.574	Positive charged surface: 320.334	Negative charged surface: 237.24	Volume: 277.5
Hydrophobic surface: 365.776	Hydrophilic surface: 191.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.