MMsINC Database Search


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MMsINC code: MMs00486383

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NC1CC1

InChI:

InChI=1/C12H11N3O2/c16-11-9-4-2-1-3-8(9)10(14-15-11)12(17)13-7-5-6-7/h1-4,7H,5-6H2,(H,13,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2487 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.9164	SlogP: 0.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0247435	Sterimol/B1: 2.55613	Sterimol/B2: 2.71403	Sterimol/B3: 2.94269
Sterimol/B4: 6.89531	Sterimol/L: 13.438

Surface and Volume Properties
Accessible surface: 434.237	Positive charged surface: 255.335	Negative charged surface: 178.903	Volume: 210.5
Hydrophobic surface: 254.175	Hydrophilic surface: 180.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.