MMsINC Database Search


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MMsINC code: MMs02069047

Type: Neutral
Formula: C₁₄H₁₆N₆O

SMILES:

O(C)c1ccccc1CCNc1ncnc2n(nnc12)C

InChI:

InChI=1/C14H16N6O/c1-20-14-12(18-19-20)13(16-9-17-14)15-8-7-10-5-3-4-6-11(10)21-2/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6607 kcal/mol

Physical Properties
Molecular Weight: 284.323 g/mol	logS: -2.7055	SlogP: 1.78067	Reactive groups: 0

Topological Properties
Globularity: 0.0702706	Sterimol/B1: 3.67672	Sterimol/B2: 4.70097	Sterimol/B3: 4.7484
Sterimol/B4: 4.92711	Sterimol/L: 16.7591

Surface and Volume Properties
Accessible surface: 540.229	Positive charged surface: 398.903	Negative charged surface: 141.326	Volume: 270.25
Hydrophobic surface: 400.003	Hydrophilic surface: 140.226

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.