MMsINC Database Search


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MMsINC code: MMs03024238

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C(NCCn1c2c(nc1)cccc2)C

InChI:

InChI=1/C11H13N3O/c1-9(15)12-6-7-14-8-13-10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4387 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -1.87852	SlogP: 1.4388	Reactive groups: 0

Topological Properties
Globularity: 0.0547149	Sterimol/B1: 3.29188	Sterimol/B2: 3.41331	Sterimol/B3: 3.74778
Sterimol/B4: 5.34827	Sterimol/L: 13.8264

Surface and Volume Properties
Accessible surface: 427.809	Positive charged surface: 277.41	Negative charged surface: 150.399	Volume: 204.5
Hydrophobic surface: 341.877	Hydrophilic surface: 85.932

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.