MMsINC Database Search


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MMsINC code: MMs02898476

Type: Neutral
Formula: C₁₂H₁₄N₄O₂

SMILES:

O=C1N(N=Cc2c1cccc2)C(CC)C(=O)NN

InChI:

InChI=1/C12H14N4O2/c1-2-10(11(17)15-13)16-12(18)9-6-4-3-5-8(9)7-14-16/h3-7,10H,2,13H2,1H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1147 kcal/mol

Physical Properties
Molecular Weight: 246.27 g/mol	logS: -2.57413	SlogP: 0.2448	Reactive groups: 0

Topological Properties
Globularity: 0.140683	Sterimol/B1: 2.08975	Sterimol/B2: 3.00277	Sterimol/B3: 4.6552
Sterimol/B4: 6.58948	Sterimol/L: 13.9746

Surface and Volume Properties
Accessible surface: 455.825	Positive charged surface: 291.89	Negative charged surface: 163.935	Volume: 230.25
Hydrophobic surface: 262.588	Hydrophilic surface: 193.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.