MMsINC Database Search


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MMsINC code: MMs03298124

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.071 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -3.0217	SlogP: 1.67497	Reactive groups: 0

Topological Properties
Globularity: 0.11295	Sterimol/B1: 2.16714	Sterimol/B2: 3.45983	Sterimol/B3: 4.93337
Sterimol/B4: 7.32243	Sterimol/L: 16.101

Surface and Volume Properties
Accessible surface: 530.116	Positive charged surface: 423.292	Negative charged surface: 106.824	Volume: 257.375
Hydrophobic surface: 433.773	Hydrophilic surface: 96.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.