MMsINC Database Search


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MMsINC code: MMs03106325

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O(C)c1cc(ccc1)CN1c2nc(ncc2N=C(C)C1=O)Nc1ccccc1

InChI:

InChI=1/C21H19N5O2/c1-14-20(27)26(13-15-7-6-10-17(11-15)28-2)19-18(23-14)12-22-21(25-19)24-16-8-4-3-5-9-16/h3-12H,13H2,1-2H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0999 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -5.34728	SlogP: 4.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0886667	Sterimol/B1: 2.28908	Sterimol/B2: 3.47552	Sterimol/B3: 4.66353
Sterimol/B4: 9.76629	Sterimol/L: 17.8517

Surface and Volume Properties
Accessible surface: 638.372	Positive charged surface: 430.192	Negative charged surface: 208.18	Volume: 355.25
Hydrophobic surface: 537.9	Hydrophilic surface: 100.472

Pharmacophoric Properties
Hydrogen bond donors: 1	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.