MMsINC Database Search


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MMsINC code: MMs02273578

Type: Neutral
Formula: C₁₁H₁₇N₃O

SMILES:

O=C(NCCCC)NNc1ccccc1

InChI:

InChI=1/C11H17N3O/c1-2-3-9-12-11(15)14-13-10-7-5-4-6-8-10/h4-8,13H,2-3,9H2,1H3,(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5336 kcal/mol

Physical Properties
Molecular Weight: 207.277 g/mol	logS: -2.16968	SlogP: 2.1128	Reactive groups: 0

Topological Properties
Globularity: 0.0124171	Sterimol/B1: 2.3759	Sterimol/B2: 2.37681	Sterimol/B3: 3.04202
Sterimol/B4: 5.88527	Sterimol/L: 16.3452

Surface and Volume Properties
Accessible surface: 466.926	Positive charged surface: 303.825	Negative charged surface: 163.101	Volume: 217.25
Hydrophobic surface: 359.241	Hydrophilic surface: 107.685

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