MMsINC Database Search


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MMsINC code: MMs00135774

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C1N=C(NC(C)=C1CC)Nc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C16H17N5O/c1-4-11-9(2)17-16(20-14(11)22)21-15-18-10(3)12-7-5-6-8-13(12)19-15/h5-8H,4H2,1-3H3,(H2,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.983 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.83468	SlogP: 2.51992	Reactive groups: 0

Topological Properties
Globularity: 0.0201485	Sterimol/B1: 2.12955	Sterimol/B2: 3.69952	Sterimol/B3: 3.72703
Sterimol/B4: 6.23344	Sterimol/L: 14.8854

Surface and Volume Properties
Accessible surface: 529.132	Positive charged surface: 333.464	Negative charged surface: 190.956	Volume: 283.25
Hydrophobic surface: 378.198	Hydrophilic surface: 150.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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.