MMsINC Database Search


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MMsINC code: MMs01751155

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O1C(CN(CC1C)c1ncnc2c1[nH]c1cc(ccc12)C)C

InChI:

InChI=1/C17H20N4O/c1-10-4-5-13-14(6-10)20-16-15(13)18-9-19-17(16)21-7-11(2)22-12(3)8-21/h4-6,9,11-12,20H,7-8H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.815 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.05161	SlogP: 3.03312	Reactive groups: 0

Topological Properties
Globularity: 0.0310308	Sterimol/B1: 2.72776	Sterimol/B2: 3.26606	Sterimol/B3: 3.4759
Sterimol/B4: 7.50858	Sterimol/L: 16.245

Surface and Volume Properties
Accessible surface: 539.14	Positive charged surface: 372.356	Negative charged surface: 161.771	Volume: 290.75
Hydrophobic surface: 405.45	Hydrophilic surface: 133.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.