MMsINC Database Search


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MMsINC code: MMs00318748

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

OC(=O)c1cccnc1N1CCN(CC1)C

InChI:

InChI=1/C11H15N3O2/c1-13-5-7-14(8-6-13)10-9(11(15)16)3-2-4-12-10/h2-4H,5-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.003 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -0.38154	SlogP: 0.5316	Reactive groups: 0

Topological Properties
Globularity: 0.125867	Sterimol/B1: 3.58085	Sterimol/B2: 3.6038	Sterimol/B3: 4.61537
Sterimol/B4: 5.19306	Sterimol/L: 12.6488

Surface and Volume Properties
Accessible surface: 425.688	Positive charged surface: 351.289	Negative charged surface: 74.3994	Volume: 213.75
Hydrophobic surface: 328.593	Hydrophilic surface: 97.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.