MMsINC Database Search


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MMsINC code: MMs02102799

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

O=C1NN(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C10H11N3O2/c14-9-6-7-13(12-9)10(15)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,15)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7364 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -1.63745	SlogP: 0.9554	Reactive groups: 0

Topological Properties
Globularity: 0.02772	Sterimol/B1: 2.48514	Sterimol/B2: 2.95776	Sterimol/B3: 3.45167
Sterimol/B4: 4.0331	Sterimol/L: 13.2996

Surface and Volume Properties
Accessible surface: 408.674	Positive charged surface: 249.076	Negative charged surface: 159.598	Volume: 189.5
Hydrophobic surface: 286.332	Hydrophilic surface: 122.342

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.