MMsINC Database Search


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MMsINC code: MMs02067816

Type: Neutral
Formula: C₂₁H₁₉N₅O₄

SMILES:

O(CC)c1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1ccccc1OC

InChI:

InChI=1/C21H19N5O4/c1-3-30-15-11-7-5-9-13(15)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)12-8-4-6-10-14(12)29-2/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.897 kcal/mol

Physical Properties
Molecular Weight: 405.414 g/mol	logS: -6.05721	SlogP: 3.3334	Reactive groups: 0

Topological Properties
Globularity: 0.197149	Sterimol/B1: 2.30163	Sterimol/B2: 6.0396	Sterimol/B3: 6.44533
Sterimol/B4: 8.64939	Sterimol/L: 14.7157

Surface and Volume Properties
Accessible surface: 659.984	Positive charged surface: 426.624	Negative charged surface: 227.772	Volume: 367.125
Hydrophobic surface: 457.742	Hydrophilic surface: 202.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.