MMsINC Database Search


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MMsINC code: MMs01247693

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C1NC(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9268 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.25975	SlogP: 0.91837	Reactive groups: 0

Topological Properties
Globularity: 0.0684206	Sterimol/B1: 2.5069	Sterimol/B2: 2.74826	Sterimol/B3: 3.45412
Sterimol/B4: 6.00616	Sterimol/L: 12.9445

Surface and Volume Properties
Accessible surface: 421.281	Positive charged surface: 238.567	Negative charged surface: 178.533	Volume: 208.375
Hydrophobic surface: 225.307	Hydrophilic surface: 195.974

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