MMsINC Database Search


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MMsINC code: MMs01966710

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

Oc1ccccc1-c1nc-2n(n1)C=Nc1n(CCCO)c(C)c(c1-2)C

InChI:

InChI=1/C18H19N5O2/c1-11-12(2)22(8-5-9-24)17-15(11)18-20-16(21-23(18)10-19-17)13-6-3-4-7-14(13)25/h3-4,6-7,10,24-25H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9516 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -4.56506	SlogP: 2.90634	Reactive groups: 0

Topological Properties
Globularity: 0.0234832	Sterimol/B1: 2.13983	Sterimol/B2: 2.95284	Sterimol/B3: 3.36255
Sterimol/B4: 7.8145	Sterimol/L: 18.452

Surface and Volume Properties
Accessible surface: 596.39	Positive charged surface: 402.246	Negative charged surface: 194.144	Volume: 320.375
Hydrophobic surface: 434.555	Hydrophilic surface: 161.835

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.