MMsINC Database Search


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MMsINC code: MMs00294283

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(\N=C(\N)/c1cccnc1)C(=O)CC1CCCCC1

InChI:

InChI=1/C14H19N3O2/c15-14(12-7-4-8-16-10-12)17-19-13(18)9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0825 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -3.58538	SlogP: 2.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0267082	Sterimol/B1: 3.12636	Sterimol/B2: 3.16777	Sterimol/B3: 3.68123
Sterimol/B4: 4.44254	Sterimol/L: 16.8132

Surface and Volume Properties
Accessible surface: 511.63	Positive charged surface: 385.212	Negative charged surface: 126.418	Volume: 258.5
Hydrophobic surface: 402.14	Hydrophilic surface: 109.49

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.