MMsINC Database Search


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MMsINC code: MMs01822970

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O(CCCC)c1ccc(cc1)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H20N4O/c1-2-3-8-20-13-6-4-11(5-7-13)9-12-10-18-15(17)19-14(12)16/h4-7,10H,2-3,8-9H2,1H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3896 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -3.54001	SlogP: 2.41067	Reactive groups: 0

Topological Properties
Globularity: 0.081615	Sterimol/B1: 3.346	Sterimol/B2: 3.43922	Sterimol/B3: 4.29371
Sterimol/B4: 5.2097	Sterimol/L: 17.1186

Surface and Volume Properties
Accessible surface: 542.586	Positive charged surface: 399.332	Negative charged surface: 143.254	Volume: 275
Hydrophobic surface: 349.039	Hydrophilic surface: 193.547

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.