MMsINC Database Search


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MMsINC code: MMs02212643

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(N(C)c1ccc(Nc2cc(nc3c2c2[nH]cnc2cc3)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.5 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -4.43029	SlogP: 4.14582	Reactive groups: 0

Topological Properties
Globularity: 0.157237	Sterimol/B1: 2.08251	Sterimol/B2: 4.11649	Sterimol/B3: 4.96065
Sterimol/B4: 8.88191	Sterimol/L: 15.056

Surface and Volume Properties
Accessible surface: 578.239	Positive charged surface: 391.587	Negative charged surface: 184.34	Volume: 331
Hydrophobic surface: 482.569	Hydrophilic surface: 95.67

Pharmacophoric Properties
Hydrogen bond donors: 3	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.