MMsINC Database Search


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MMsINC code: MMs02070212

Type: Neutral
Formula: C₂₁H₂₀N₆O₂

SMILES:

O=C1Nc2c(nc(nc2C(=O)N)-c2ccncc2)N1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H20N6O2/c1-21(2,3)13-4-6-14(7-5-13)27-19-16(25-20(27)29)15(17(22)28)24-18(26-19)12-8-10-23-11-9-12/h4-11H,1-3H3,(H2,22,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.943 kcal/mol

Physical Properties
Molecular Weight: 388.431 g/mol	logS: -6.39068	SlogP: 3.6186	Reactive groups: 0

Topological Properties
Globularity: 0.023707	Sterimol/B1: 2.37521	Sterimol/B2: 4.87402	Sterimol/B3: 5.76737
Sterimol/B4: 6.56327	Sterimol/L: 16.4271

Surface and Volume Properties
Accessible surface: 630.888	Positive charged surface: 405.999	Negative charged surface: 219.552	Volume: 361.5
Hydrophobic surface: 365.613	Hydrophilic surface: 265.275

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.