MMsINC Database Search


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MMsINC code: MMs02283675

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

O=C(N(N)c1ccc(cc1)C)N

InChI:

InChI=1/C8H11N3O/c1-6-2-4-7(5-3-6)11(10)8(9)12/h2-5H,10H2,1H3,(H2,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0895 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -1.98803	SlogP: 0.75382	Reactive groups: 0

Topological Properties
Globularity: 0.029327	Sterimol/B1: 2.31998	Sterimol/B2: 2.55143	Sterimol/B3: 3.48949
Sterimol/B4: 3.88081	Sterimol/L: 11.6632

Surface and Volume Properties
Accessible surface: 359.762	Positive charged surface: 223.754	Negative charged surface: 136.007	Volume: 159.375
Hydrophobic surface: 211.58	Hydrophilic surface: 148.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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.