MMsINC Database Search


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MMsINC code: MMs01305439

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(NN)CN1CCCc2c1cccc2

InChI:

InChI=1/C11H15N3O/c12-13-11(15)8-14-7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6H,3,5,7-8,12H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.965 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.95642	SlogP: 0.42907	Reactive groups: 0

Topological Properties
Globularity: 0.0496698	Sterimol/B1: 2.83024	Sterimol/B2: 2.91507	Sterimol/B3: 3.26125
Sterimol/B4: 6.68153	Sterimol/L: 12.8856

Surface and Volume Properties
Accessible surface: 414.312	Positive charged surface: 284.011	Negative charged surface: 130.301	Volume: 202.25
Hydrophobic surface: 276.177	Hydrophilic surface: 138.135

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.