MMsINC Database Search


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MMsINC code: MMs01031046

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NCc1cccnc1)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C23H23N5O/c1-15-20(12-21(29)25-14-18-8-7-11-24-13-18)17(3)28-23(26-15)22(16(2)27-28)19-9-5-4-6-10-19/h4-11,13H,12,14H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.738 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.53037	SlogP: 4.56342	Reactive groups: 0

Topological Properties
Globularity: 0.0482736	Sterimol/B1: 2.19825	Sterimol/B2: 2.43055	Sterimol/B3: 5.14582
Sterimol/B4: 7.56871	Sterimol/L: 20.507

Surface and Volume Properties
Accessible surface: 694.978	Positive charged surface: 449.245	Negative charged surface: 245.732	Volume: 384.25
Hydrophobic surface: 617.654	Hydrophilic surface: 77.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.