MMsINC Database Search


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MMsINC code: MMs00838895

Type: Neutral
Formula: C₁₂H₁₆N₄O₂

SMILES:

O(C)c1cc2c(nc(nc2N)N(C)C)cc1OC

InChI:

InChI=1/C12H16N4O2/c1-16(2)12-14-8-6-10(18-4)9(17-3)5-7(8)11(13)15-12/h5-6H,1-4H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4132 kcal/mol

Physical Properties
Molecular Weight: 248.286 g/mol	logS: -2.79647	SlogP: 1.2952	Reactive groups: 0

Topological Properties
Globularity: 0.018593	Sterimol/B1: 2.51254	Sterimol/B2: 2.51308	Sterimol/B3: 3.97361
Sterimol/B4: 6.7795	Sterimol/L: 13.8458

Surface and Volume Properties
Accessible surface: 485.51	Positive charged surface: 425.503	Negative charged surface: 54.6975	Volume: 238.5
Hydrophobic surface: 375.286	Hydrophilic surface: 110.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.