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MMsINC code: MMs01440062

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)CCn1ccnc1

InChI:

InChI=1/C13H13N5O/c19-12(5-7-18-8-6-14-9-18)17-13-15-10-3-1-2-4-11(10)16-13/h1-4,6,8-9H,5,7H2,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5196 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -2.7829	SlogP: 2.0546	Reactive groups: 0

Topological Properties
Globularity: 0.0282033	Sterimol/B1: 2.94167	Sterimol/B2: 3.43335	Sterimol/B3: 3.78304
Sterimol/B4: 4.83649	Sterimol/L: 17.4284

Surface and Volume Properties
Accessible surface: 495.182	Positive charged surface: 333.224	Negative charged surface: 161.958	Volume: 242
Hydrophobic surface: 356.865	Hydrophilic surface: 138.317

Pharmacophoric Properties
Hydrogen bond donors: 3	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.