MMsINC Database Search


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MMsINC code: MMs01015610

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

Oc1nncc2c1n(c1c2cccc1)C(C(=O)NCCC)C

InChI:

InChI=1/C16H18N4O2/c1-3-8-17-15(21)10(2)20-13-7-5-4-6-11(13)12-9-18-19-16(22)14(12)20/h4-7,9-10H,3,8H2,1-2H3,(H,17,21)(H,19,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5492 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.12822	SlogP: 2.4728	Reactive groups: 0

Topological Properties
Globularity: 0.0996147	Sterimol/B1: 2.46811	Sterimol/B2: 4.96566	Sterimol/B3: 5.50799
Sterimol/B4: 5.88982	Sterimol/L: 15.5831

Surface and Volume Properties
Accessible surface: 523.257	Positive charged surface: 314.103	Negative charged surface: 197.557	Volume: 284.5
Hydrophobic surface: 373.405	Hydrophilic surface: 149.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.