MMsINC Database Search


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MMsINC code: MMs02336117

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O=C(NC#N)c1cc(N(C)C)ccc1

InChI:

InChI=1/C10H11N3O/c1-13(2)9-5-3-4-8(6-9)10(14)12-7-11/h3-6H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5994 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -1.89175	SlogP: 0.963484	Reactive groups: 0

Topological Properties
Globularity: 0.0156076	Sterimol/B1: 2.37498	Sterimol/B2: 2.51301	Sterimol/B3: 4.23599
Sterimol/B4: 4.40114	Sterimol/L: 13.6281

Surface and Volume Properties
Accessible surface: 401.299	Positive charged surface: 262.649	Negative charged surface: 138.649	Volume: 188.125
Hydrophobic surface: 260.051	Hydrophilic surface: 141.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.