MMsINC Database Search


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MMsINC code: MMs02436901

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

ONC(=N)Cc1ccc(N)cc1

InChI:

InChI=1/C8H11N3O/c9-7-3-1-6(2-4-7)5-8(10)11-12/h1-4,12H,5,9H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5307 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -1.4235	SlogP: 0.76734	Reactive groups: 1

Topological Properties
Globularity: 0.0892104	Sterimol/B1: 3.06106	Sterimol/B2: 3.32169	Sterimol/B3: 3.62317
Sterimol/B4: 3.62405	Sterimol/L: 12.7

Surface and Volume Properties
Accessible surface: 364.818	Positive charged surface: 236.993	Negative charged surface: 127.825	Volume: 161.375
Hydrophobic surface: 175.843	Hydrophilic surface: 188.975

Pharmacophoric Properties
Hydrogen bond donors: 4	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.