MMsINC Database Search


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MMsINC code: MMs03783636

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=[N+]([O-])c1ccc(N2N=C(CC2c2cn(nc2C)C)c2ccccc2)cc1

InChI:

InChI=1/C20H19N5O2/c1-14-18(13-23(2)21-14)20-12-19(15-6-4-3-5-7-15)22-24(20)16-8-10-17(11-9-16)25(26)27/h3-11,13,20H,12H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.918 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -4.61362	SlogP: 4.44712	Reactive groups: 0

Topological Properties
Globularity: 0.152543	Sterimol/B1: 2.24661	Sterimol/B2: 2.30948	Sterimol/B3: 6.76654
Sterimol/B4: 10.0461	Sterimol/L: 16.584

Surface and Volume Properties
Accessible surface: 621.207	Positive charged surface: 349.956	Negative charged surface: 271.25	Volume: 342.75
Hydrophobic surface: 500.522	Hydrophilic surface: 120.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.