MMsINC Database Search


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MMsINC code: MMs02221221

Type: Neutral
Formula: C₁₂H₁₄N₆O₂

SMILES:

O=C(NNC(=O)CC#N)c1ccccc1N=NN(C)C

InChI:

InChI=1/C12H14N6O2/c1-18(2)17-14-10-6-4-3-5-9(10)12(20)16-15-11(19)7-8-13/h3-6H,7H2,1-2H3,(H,15,19)(H,16,20)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9438 kcal/mol

Physical Properties
Molecular Weight: 274.284 g/mol	logS: -1.9166	SlogP: 0.921584	Reactive groups: 0

Topological Properties
Globularity: 0.0101263	Sterimol/B1: 2.37722	Sterimol/B2: 2.39632	Sterimol/B3: 2.5253
Sterimol/B4: 8.93098	Sterimol/L: 16.9433

Surface and Volume Properties
Accessible surface: 528.506	Positive charged surface: 353.784	Negative charged surface: 174.722	Volume: 255.625
Hydrophobic surface: 361.464	Hydrophilic surface: 167.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.