MMsINC Database Search


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MMsINC code: MMs00422651

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O=C(NCCCNC(=O)c1nccnc1)c1cccnc1

InChI:

InChI=1/C14H15N5O2/c20-13(11-3-1-4-15-9-11)18-5-2-6-19-14(21)12-10-16-7-8-17-12/h1,3-4,7-10H,2,5-6H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0612 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -0.05175	SlogP: 0.4215	Reactive groups: 0

Topological Properties
Globularity: 0.00560127	Sterimol/B1: 2.37501	Sterimol/B2: 2.37611	Sterimol/B3: 4.20865
Sterimol/B4: 4.22234	Sterimol/L: 19.2261

Surface and Volume Properties
Accessible surface: 547.029	Positive charged surface: 414.358	Negative charged surface: 132.671	Volume: 269.25
Hydrophobic surface: 405.527	Hydrophilic surface: 141.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.