MMsINC Database Search


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MMsINC code: MMs01951456

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCC)c1ccncc1

InChI:

InChI=1/C20H19N5O/c1-3-10-25-19-16(12-15-5-4-13(2)11-17(15)22-19)18(24-25)23-20(26)14-6-8-21-9-7-14/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2056 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.41322	SlogP: 4.21662	Reactive groups: 0

Topological Properties
Globularity: 0.016984	Sterimol/B1: 2.05437	Sterimol/B2: 2.45168	Sterimol/B3: 3.21573
Sterimol/B4: 10.9743	Sterimol/L: 17.949

Surface and Volume Properties
Accessible surface: 626.166	Positive charged surface: 416.997	Negative charged surface: 198.802	Volume: 336.75
Hydrophobic surface: 516.582	Hydrophilic surface: 109.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.