MMsINC Database Search


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MMsINC code: MMs02082198

Type: Neutral
Formula: C₁₄H₁₆N₆O

SMILES:

O(CC)c1ccccc1Nc1ncnc2n(nnc12)CC

InChI:

InChI=1/C14H16N6O/c1-3-20-14-12(18-19-20)13(15-9-16-14)17-10-7-5-6-8-11(10)21-4-2/h5-9H,3-4H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2821 kcal/mol

Physical Properties
Molecular Weight: 284.323 g/mol	logS: -3.35441	SlogP: 2.6499	Reactive groups: 0

Topological Properties
Globularity: 0.0277894	Sterimol/B1: 2.33065	Sterimol/B2: 3.85602	Sterimol/B3: 4.5664
Sterimol/B4: 5.97568	Sterimol/L: 15.7793

Surface and Volume Properties
Accessible surface: 536.769	Positive charged surface: 365.208	Negative charged surface: 171.561	Volume: 268.375
Hydrophobic surface: 368.732	Hydrophilic surface: 168.037

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.