MMsINC Database Search


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MMsINC code: MMs03006204

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(N1CCN(CC1)C)c1cccnc1

InChI:

InChI=1/C11H15N3O/c1-13-5-7-14(8-6-13)11(15)10-3-2-4-12-9-10/h2-4,9H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.856 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -0.21361	SlogP: 0.4692	Reactive groups: 0

Topological Properties
Globularity: 0.101597	Sterimol/B1: 2.55842	Sterimol/B2: 2.75145	Sterimol/B3: 3.8443
Sterimol/B4: 5.26805	Sterimol/L: 13.0623

Surface and Volume Properties
Accessible surface: 412.26	Positive charged surface: 333.137	Negative charged surface: 79.1229	Volume: 205.375
Hydrophobic surface: 358.889	Hydrophilic surface: 53.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03006205
PUBCHEM-ZINC03187233