MMsINC Database Search


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MMsINC code: MMs02138548

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

O=C(NNC(=N)c1ncccc1)c1ccncc1

InChI:

InChI=1/C12H11N5O/c13-11(10-3-1-2-6-15-10)16-17-12(18)9-4-7-14-8-5-9/h1-8H,(H2,13,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6217 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -1.4208	SlogP: 0.73657	Reactive groups: 0

Topological Properties
Globularity: 2.81663e-07	Sterimol/B1: 2.09713	Sterimol/B2: 2.10276	Sterimol/B3: 3.17694
Sterimol/B4: 4.79953	Sterimol/L: 15.9072

Surface and Volume Properties
Accessible surface: 459.449	Positive charged surface: 295.817	Negative charged surface: 163.632	Volume: 225.375
Hydrophobic surface: 324.552	Hydrophilic surface: 134.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.