MMsINC Database Search


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MMsINC code: MMs00416894

Type: Neutral
Formula: C₁₄H₁₆N₆O

SMILES:

O(CCNc1ncnc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C14H16N6O/c1-21-8-7-15-13-12-14(17-10-16-13)20(19-18-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1872 kcal/mol

Physical Properties
Molecular Weight: 284.323 g/mol	logS: -2.73629	SlogP: 1.5943	Reactive groups: 0

Topological Properties
Globularity: 0.0829137	Sterimol/B1: 2.43814	Sterimol/B2: 3.61801	Sterimol/B3: 4.54718
Sterimol/B4: 7.10143	Sterimol/L: 15.9351

Surface and Volume Properties
Accessible surface: 547.277	Positive charged surface: 399.026	Negative charged surface: 148.251	Volume: 272
Hydrophobic surface: 402.677	Hydrophilic surface: 144.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.