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MMsINC code: MMs01791100

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C(NCCCn1ccnc1)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C18H17N5O/c24-18(20-6-3-8-23-9-7-19-12-23)16-10-14-13-4-1-2-5-15(13)22-17(14)11-21-16/h1-2,4-5,7,9-12,22H,3,6,8H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3897 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -3.05671	SlogP: 2.9991	Reactive groups: 0

Topological Properties
Globularity: 0.0165342	Sterimol/B1: 2.49745	Sterimol/B2: 3.42901	Sterimol/B3: 3.78589
Sterimol/B4: 5.92666	Sterimol/L: 20.3444

Surface and Volume Properties
Accessible surface: 597.36	Positive charged surface: 404.115	Negative charged surface: 182.388	Volume: 309.875
Hydrophobic surface: 477.56	Hydrophilic surface: 119.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.