MMsINC Database Search


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MMsINC code: MMs01960902

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C20H19N5O2/c1-26-15-8-9-17(18(10-15)27-2)24-19-16-11-23-25(20(16)22-13-21-19)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.145 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.02921	SlogP: 3.9018	Reactive groups: 0

Topological Properties
Globularity: 0.0496638	Sterimol/B1: 1.969	Sterimol/B2: 3.53836	Sterimol/B3: 4.11993
Sterimol/B4: 8.72012	Sterimol/L: 17.4954

Surface and Volume Properties
Accessible surface: 636.117	Positive charged surface: 472.433	Negative charged surface: 158.178	Volume: 345
Hydrophobic surface: 539.86	Hydrophilic surface: 96.257

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.