MMsINC Database Search


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MMsINC code: MMs01132881

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCc1ccncc1)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C22H21N5O/c1-16-5-3-6-18(13-16)27-21(14-19(25-27)20-7-4-12-26(20)2)22(28)24-15-17-8-10-23-11-9-17/h3-14H,15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3768 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -3.52273	SlogP: 4.13682	Reactive groups: 0

Topological Properties
Globularity: 0.0712566	Sterimol/B1: 2.74447	Sterimol/B2: 3.35983	Sterimol/B3: 4.52628
Sterimol/B4: 10.283	Sterimol/L: 16.7682

Surface and Volume Properties
Accessible surface: 669.494	Positive charged surface: 432.943	Negative charged surface: 236.551	Volume: 367.125
Hydrophobic surface: 579.816	Hydrophilic surface: 89.678

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.