MMsINC Database Search


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MMsINC code: MMs02082207

Type: Neutral
Formula: C₁₄H₁₄N₆O₂

SMILES:

O(C(=O)c1ccccc1Nc1ncnc2n(nnc12)CC)C

InChI:

InChI=1/C14H14N6O2/c1-3-20-13-11(18-19-20)12(15-8-16-13)17-10-7-5-4-6-9(10)14(21)22-2/h4-8H,3H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6319 kcal/mol

Physical Properties
Molecular Weight: 298.306 g/mol	logS: -3.35855	SlogP: 2.0378	Reactive groups: 0

Topological Properties
Globularity: 0.0362148	Sterimol/B1: 2.27298	Sterimol/B2: 4.06892	Sterimol/B3: 4.43902
Sterimol/B4: 6.43606	Sterimol/L: 14.9544

Surface and Volume Properties
Accessible surface: 534.628	Positive charged surface: 371.735	Negative charged surface: 162.893	Volume: 269.125
Hydrophobic surface: 369.361	Hydrophilic surface: 165.267

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.