MMsINC Database Search


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MMsINC code: MMs00859695

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC=1NC(=O)C(=NN=1)c1ccccc1

InChI:

InChI=1/C19H20N4O3/c1-25-15-9-8-13(12-16(15)26-2)10-11-20-19-21-18(24)17(22-23-19)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H2,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7692 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -4.47132	SlogP: 1.72597	Reactive groups: 0

Topological Properties
Globularity: 0.0746717	Sterimol/B1: 2.31146	Sterimol/B2: 3.70771	Sterimol/B3: 5.45963
Sterimol/B4: 6.58413	Sterimol/L: 19.72

Surface and Volume Properties
Accessible surface: 640.051	Positive charged surface: 442.312	Negative charged surface: 197.739	Volume: 335.125
Hydrophobic surface: 494.1	Hydrophilic surface: 145.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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.