MMsINC Database Search


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MMsINC code: MMs00315498

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

Oc1n(nc(C)c1N=Nc1cc(ccc1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C19H18N4O3/c1-3-26-19(25)14-8-7-9-15(12-14)20-21-17-13(2)22-23(18(17)24)16-10-5-4-6-11-16/h4-12,24H,3H2,1-2H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.003 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.40323	SlogP: 4.47842	Reactive groups: 0

Topological Properties
Globularity: 0.0114841	Sterimol/B1: 2.65739	Sterimol/B2: 2.88417	Sterimol/B3: 4.01877
Sterimol/B4: 7.09395	Sterimol/L: 20.1059

Surface and Volume Properties
Accessible surface: 652.566	Positive charged surface: 386.013	Negative charged surface: 266.553	Volume: 333.375
Hydrophobic surface: 547.078	Hydrophilic surface: 105.488

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.