MMsINC Database Search


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MMsINC code: MMs03106595

Type: Neutral
Formula: C₂₀H₁₉N₇O

SMILES:

O=C1N(c2nc(ncc2N=C1c1c2c(n(c1)C)cccc2)NCC)CCC#N

InChI:

InChI=1/C20H19N7O/c1-3-22-20-23-11-15-18(25-20)27(10-6-9-21)19(28)17(24-15)14-12-26(2)16-8-5-4-7-13(14)16/h4-5,7-8,11-12H,3,6,10H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6113 kcal/mol

Physical Properties
Molecular Weight: 373.42 g/mol	logS: -4.23609	SlogP: 3.14038	Reactive groups: 0

Topological Properties
Globularity: 0.0165444	Sterimol/B1: 2.47418	Sterimol/B2: 3.04181	Sterimol/B3: 4.13852
Sterimol/B4: 9.32366	Sterimol/L: 17.6029

Surface and Volume Properties
Accessible surface: 649.659	Positive charged surface: 454.607	Negative charged surface: 189.099	Volume: 354.375
Hydrophobic surface: 447.732	Hydrophilic surface: 201.927

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.