MMsINC Database Search


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MMsINC code: MMs00896445

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)CC(=O)NCCC)C(=C1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8616 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.28745	SlogP: 1.4404	Reactive groups: 0

Topological Properties
Globularity: 0.0736249	Sterimol/B1: 2.15533	Sterimol/B2: 4.32051	Sterimol/B3: 5.61185
Sterimol/B4: 6.24082	Sterimol/L: 14.9784

Surface and Volume Properties
Accessible surface: 540.667	Positive charged surface: 333.58	Negative charged surface: 207.087	Volume: 284.75
Hydrophobic surface: 396.154	Hydrophilic surface: 144.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.