MMsINC Database Search


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MMsINC code: MMs02280694

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H17N3O3/c1-8(14(19)20)17-13(18)11(15)6-9-7-16-12-5-3-2-4-10(9)12/h2-5,7-8,11,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7746 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -1.89679	SlogP: 0.62697	Reactive groups: 0

Topological Properties
Globularity: 0.0635996	Sterimol/B1: 2.13893	Sterimol/B2: 4.2941	Sterimol/B3: 4.96209
Sterimol/B4: 5.28863	Sterimol/L: 14.9929

Surface and Volume Properties
Accessible surface: 512.035	Positive charged surface: 311.391	Negative charged surface: 196.274	Volume: 261.625
Hydrophobic surface: 275.48	Hydrophilic surface: 236.555

Pharmacophoric Properties
Hydrogen bond donors: 5	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.