MMsINC Database Search


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MMsINC code: MMs01364451

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)NC(C)C

InChI:

InChI=1/C14H17N3O2/c1-9(2)15-13(18)8-7-12-16-11-6-4-3-5-10(11)14(19)17-12/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2802 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.78228	SlogP: 1.7648	Reactive groups: 0

Topological Properties
Globularity: 0.029116	Sterimol/B1: 2.13624	Sterimol/B2: 4.23106	Sterimol/B3: 4.44538
Sterimol/B4: 5.02937	Sterimol/L: 16.2736

Surface and Volume Properties
Accessible surface: 515.402	Positive charged surface: 343.143	Negative charged surface: 172.26	Volume: 253
Hydrophobic surface: 350.373	Hydrophilic surface: 165.029

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.