MMsINC Database Search


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MMsINC code: MMs02281498

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)NNC=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0881 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -3.48684	SlogP: 1.6223	Reactive groups: 0

Topological Properties
Globularity: 0.0108211	Sterimol/B1: 2.48153	Sterimol/B2: 2.55025	Sterimol/B3: 3.02289
Sterimol/B4: 7.03236	Sterimol/L: 13.4345

Surface and Volume Properties
Accessible surface: 436.98	Positive charged surface: 233.291	Negative charged surface: 192.617	Volume: 210.375
Hydrophobic surface: 280.55	Hydrophilic surface: 156.43

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