MMsINC Database Search


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MMsINC code: MMs00415366

Type: Neutral
Formula: C₁₅H₁₆N₆O₂

SMILES:

O(C(=O)CNc1ncnc2n(nnc12)Cc1ccccc1)CC

InChI:

InChI=1/C15H16N6O2/c1-2-23-12(22)8-16-14-13-15(18-10-17-14)21(20-19-13)9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3932 kcal/mol

Physical Properties
Molecular Weight: 312.333 g/mol	logS: -3.32903	SlogP: 1.511	Reactive groups: 1

Topological Properties
Globularity: 0.0594308	Sterimol/B1: 3.5385	Sterimol/B2: 3.91976	Sterimol/B3: 4.72096
Sterimol/B4: 5.28185	Sterimol/L: 18.4944

Surface and Volume Properties
Accessible surface: 577.126	Positive charged surface: 388.273	Negative charged surface: 188.853	Volume: 289.375
Hydrophobic surface: 374.728	Hydrophilic surface: 202.398

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.