MMsINC Database Search


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MMsINC code: MMs03826285

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(CC(O)Cn1ccnc1C)c1ccc(NC)cc1

InChI:

InChI=1/C14H19N3O2/c1-11-16-7-8-17(11)9-13(18)10-19-14-5-3-12(15-2)4-6-14/h3-8,13,15,18H,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.04 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -1.31404	SlogP: 1.93952	Reactive groups: 0

Topological Properties
Globularity: 0.0682666	Sterimol/B1: 2.07615	Sterimol/B2: 3.70278	Sterimol/B3: 3.96334
Sterimol/B4: 5.91482	Sterimol/L: 17.3285

Surface and Volume Properties
Accessible surface: 521.274	Positive charged surface: 383.969	Negative charged surface: 137.305	Volume: 262.375
Hydrophobic surface: 429.35	Hydrophilic surface: 91.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.