MMsINC Database Search


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MMsINC code: MMs01035171

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

o1cccc1CNC(=O)Cn1c(c2c(C=NN(C2=O)c2ccccc2)c1C)C

InChI:

InChI=1/C21H20N4O3/c1-14-18-12-23-25(16-7-4-3-5-8-16)21(27)20(18)15(2)24(14)13-19(26)22-11-17-9-6-10-28-17/h3-10,12H,11,13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.63 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -4.26657	SlogP: 3.54144	Reactive groups: 0

Topological Properties
Globularity: 0.0444461	Sterimol/B1: 2.25382	Sterimol/B2: 2.66333	Sterimol/B3: 4.75511
Sterimol/B4: 7.04943	Sterimol/L: 21.128

Surface and Volume Properties
Accessible surface: 661.939	Positive charged surface: 386.304	Negative charged surface: 275.635	Volume: 361.625
Hydrophobic surface: 539.222	Hydrophilic surface: 122.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.