MMsINC Database Search


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MMsINC code: MMs03096925

Type: Neutral
Formula: C₁₁H₁₇N₃O

SMILES:

O=C(NCCc1ncccc1)NCCC

InChI:

InChI=1/C11H17N3O/c1-2-7-13-11(15)14-9-6-10-5-3-4-8-12-10/h3-5,8H,2,6-7,9H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.61043 kcal/mol

Physical Properties
Molecular Weight: 207.277 g/mol	logS: -0.85746	SlogP: 1.33327	Reactive groups: 1

Topological Properties
Globularity: 0.0264054	Sterimol/B1: 2.56881	Sterimol/B2: 3.41012	Sterimol/B3: 3.61054
Sterimol/B4: 3.89109	Sterimol/L: 17.0608

Surface and Volume Properties
Accessible surface: 472.095	Positive charged surface: 351.092	Negative charged surface: 121.003	Volume: 217.5
Hydrophobic surface: 372.349	Hydrophilic surface: 99.746

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.