MMsINC Database Search


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MMsINC code: MMs02265275

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CCC

InChI:

InChI=1/C14H15N3O3/c1-2-5-11(14(19)20)17-13(18)12-8-15-9-6-3-4-7-10(9)16-12/h3-4,6-8,11H,2,5H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8105 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -2.02317	SlogP: 1.6129	Reactive groups: 0

Topological Properties
Globularity: 0.0802495	Sterimol/B1: 2.1767	Sterimol/B2: 2.65124	Sterimol/B3: 4.24301
Sterimol/B4: 6.91849	Sterimol/L: 14.6666

Surface and Volume Properties
Accessible surface: 516.04	Positive charged surface: 328.091	Negative charged surface: 187.948	Volume: 257.875
Hydrophobic surface: 329.846	Hydrophilic surface: 186.194

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02265276
NCID-ZINC01615666