MMsINC Database Search


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MMsINC code: MMs02701502

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O(C(OC)CN(C)c1ncnc2c1[nH]c1cc(ccc12)C)C

InChI:

InChI=1/C16H20N4O2/c1-10-5-6-11-12(7-10)19-15-14(11)17-9-18-16(15)20(2)8-13(21-3)22-4/h5-7,9,13,19H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.999 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.27172	SlogP: 2.47462	Reactive groups: 0

Topological Properties
Globularity: 0.0565074	Sterimol/B1: 2.39389	Sterimol/B2: 3.76869	Sterimol/B3: 4.30274
Sterimol/B4: 8.12048	Sterimol/L: 16.0913

Surface and Volume Properties
Accessible surface: 555.561	Positive charged surface: 429.441	Negative charged surface: 119.592	Volume: 293
Hydrophobic surface: 464.688	Hydrophilic surface: 90.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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.