MMsINC Database Search


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MMsINC code: MMs02276254

Type: Neutral
Formula: C₁₀H₁₅N₃O

SMILES:

O=C(NN(CC)CC)c1ccncc1

InChI:

InChI=1/C10H15N3O/c1-3-13(4-2)12-10(14)9-5-7-11-8-6-9/h5-8H,3-4H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4524 kcal/mol

Physical Properties
Molecular Weight: 193.25 g/mol	logS: -0.70016	SlogP: 1.0682	Reactive groups: 0

Topological Properties
Globularity: 0.183129	Sterimol/B1: 2.38949	Sterimol/B2: 3.43103	Sterimol/B3: 4.29481
Sterimol/B4: 7.25707	Sterimol/L: 11.6027

Surface and Volume Properties
Accessible surface: 416.982	Positive charged surface: 309.004	Negative charged surface: 107.978	Volume: 200.625
Hydrophobic surface: 331.828	Hydrophilic surface: 85.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.