MMsINC Database Search


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MMsINC code: MMs01932791

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

o1c2c(nc(nc2N(CC)CC)C)c2c1cccc2

InChI:

InChI=1/C15H17N3O/c1-4-18(5-2)15-14-13(16-10(3)17-15)11-8-6-7-9-12(11)19-14/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3064 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -4.43393	SlogP: 3.53062	Reactive groups: 0

Topological Properties
Globularity: 0.153016	Sterimol/B1: 2.38985	Sterimol/B2: 2.86483	Sterimol/B3: 6.10578
Sterimol/B4: 7.79178	Sterimol/L: 13.3691

Surface and Volume Properties
Accessible surface: 505.824	Positive charged surface: 338.557	Negative charged surface: 161.214	Volume: 258.625
Hydrophobic surface: 417.057	Hydrophilic surface: 88.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.