MMsINC Database Search


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MMsINC code: MMs03256548

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(C(=O)NC)c1cc2C3CCN(C3N(c2cc1)C)C

InChI:

InChI=1/C14H19N3O2/c1-15-14(18)19-9-4-5-12-11(8-9)10-6-7-16(2)13(10)17(12)3/h4-5,8,10,13H,6-7H2,1-3H3,(H,15,18)/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.094 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -1.68733	SlogP: 1.5998	Reactive groups: 0

Topological Properties
Globularity: 0.0700956	Sterimol/B1: 2.47281	Sterimol/B2: 4.0433	Sterimol/B3: 4.29567
Sterimol/B4: 5.09559	Sterimol/L: 16.1233

Surface and Volume Properties
Accessible surface: 498.398	Positive charged surface: 412.892	Negative charged surface: 85.506	Volume: 259.25
Hydrophobic surface: 425.381	Hydrophilic surface: 73.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.