MMsINC Database Search


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MMsINC code: MMs00341051

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

o1cccc1C(=O)NCCCNC(=O)c1cccnc1

InChI:

InChI=1/C14H15N3O3/c18-13(11-4-1-6-15-10-11)16-7-3-8-17-14(19)12-5-2-9-20-12/h1-2,4-6,9-10H,3,7-8H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8281 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -2.16668	SlogP: 1.2245	Reactive groups: 0

Topological Properties
Globularity: 0.00586951	Sterimol/B1: 2.37488	Sterimol/B2: 2.37627	Sterimol/B3: 4.03611
Sterimol/B4: 4.19214	Sterimol/L: 19.2642

Surface and Volume Properties
Accessible surface: 540.509	Positive charged surface: 345.234	Negative charged surface: 195.275	Volume: 259.5
Hydrophobic surface: 420.541	Hydrophilic surface: 119.968

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.