MMsINC Database Search


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MMsINC code: MMs00279934

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C1N(CCC1)CCCNC(=O)c1cccnc1

InChI:

InChI=1/C13H17N3O2/c17-12-5-2-8-16(12)9-3-7-15-13(18)11-4-1-6-14-10-11/h1,4,6,10H,2-3,5,7-9H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2659 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -0.77375	SlogP: 0.8239	Reactive groups: 0

Topological Properties
Globularity: 0.0417254	Sterimol/B1: 3.32339	Sterimol/B2: 3.73473	Sterimol/B3: 4.06399
Sterimol/B4: 4.11098	Sterimol/L: 16.3997

Surface and Volume Properties
Accessible surface: 501.647	Positive charged surface: 368.072	Negative charged surface: 133.575	Volume: 242.75
Hydrophobic surface: 401.972	Hydrophilic surface: 99.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.