MMsINC Database Search


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MMsINC code: MMs02896002

Type: Neutral
Formula: C₁₁H₁₂N₄O₂

SMILES:

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

InChI:

InChI=1/C11H12N4O2/c1-7(10(16)14-12)15-11(17)9-5-3-2-4-8(9)6-13-15/h2-7H,12H2,1H3,(H,14,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9843 kcal/mol

Physical Properties
Molecular Weight: 232.243 g/mol	logS: -2.37236	SlogP: -0.1453	Reactive groups: 0

Topological Properties
Globularity: 0.112609	Sterimol/B1: 2.23912	Sterimol/B2: 3.87933	Sterimol/B3: 4.4003
Sterimol/B4: 5.66465	Sterimol/L: 14.0541

Surface and Volume Properties
Accessible surface: 434.838	Positive charged surface: 274.664	Negative charged surface: 160.174	Volume: 212.875
Hydrophobic surface: 235.8	Hydrophilic surface: 199.038

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.