MMsINC Database Search


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MMsINC code: MMs01947238

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(C)c1c(cccc1OC)\C=N\Nc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C20H19N5O2/c1-12-7-8-15-14(9-12)17-18(24-15)20(22-11-21-17)25-23-10-13-5-4-6-16(26-2)19(13)27-3/h4-11,24H,1-3H3,(H,21,22,25)/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.758 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -4.90109	SlogP: 3.88272	Reactive groups: 0

Topological Properties
Globularity: 0.00870591	Sterimol/B1: 2.62656	Sterimol/B2: 3.15776	Sterimol/B3: 4.08477
Sterimol/B4: 5.67483	Sterimol/L: 19.801

Surface and Volume Properties
Accessible surface: 631.026	Positive charged surface: 445.032	Negative charged surface: 180.365	Volume: 344.625
Hydrophobic surface: 502.606	Hydrophilic surface: 128.42

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.