MMsINC Database Search


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MMsINC code: MMs00849132

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)CC=1C(=O)NC(=NC=1C)N

InChI:

InChI=1/C14H17N3O2/c1-3-19-11-6-4-10(5-7-11)8-12-9(2)16-14(15)17-13(12)18/h4-7H,3,8H2,1-2H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4301 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.13652	SlogP: 1.34627	Reactive groups: 0

Topological Properties
Globularity: 0.104711	Sterimol/B1: 2.60094	Sterimol/B2: 3.47357	Sterimol/B3: 4.9559
Sterimol/B4: 4.97935	Sterimol/L: 14.9531

Surface and Volume Properties
Accessible surface: 487.827	Positive charged surface: 337.584	Negative charged surface: 150.244	Volume: 251.75
Hydrophobic surface: 307.004	Hydrophilic surface: 180.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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.