MMsINC Database Search


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MMsINC code: MMs00077982

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)C)-c2ccccc2O)cc1

InChI:

InChI=1/C18H17N3O2/c1-12-11-17(20-13-7-9-14(23-2)10-8-13)21-18(19-12)15-5-3-4-6-16(15)22/h3-11,22H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4417 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.9068	SlogP: 3.90982	Reactive groups: 0

Topological Properties
Globularity: 0.0336654	Sterimol/B1: 2.54084	Sterimol/B2: 2.69333	Sterimol/B3: 3.31128
Sterimol/B4: 9.50695	Sterimol/L: 14.3103

Surface and Volume Properties
Accessible surface: 558.562	Positive charged surface: 363.519	Negative charged surface: 189.203	Volume: 300.375
Hydrophobic surface: 472.662	Hydrophilic surface: 85.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.