MMsINC Database Search


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MMsINC code: MMs03454589

Type: Neutral
Formula: C₁₁H₁₃N₅O

SMILES:

O=C(NCCCn1ccnc1)c1nccnc1

InChI:

InChI=1/C11H13N5O/c17-11(10-8-12-3-4-14-10)15-2-1-6-16-7-5-13-9-16/h3-5,7-9H,1-2,6H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0107 kcal/mol

Physical Properties
Molecular Weight: 231.259 g/mol	logS: 0.33801	SlogP: 0.7596	Reactive groups: 0

Topological Properties
Globularity: 0.0405361	Sterimol/B1: 3.22241	Sterimol/B2: 3.50032	Sterimol/B3: 3.70226
Sterimol/B4: 5.07658	Sterimol/L: 15.8589

Surface and Volume Properties
Accessible surface: 465.923	Positive charged surface: 376.064	Negative charged surface: 89.8589	Volume: 224.25
Hydrophobic surface: 349.927	Hydrophilic surface: 115.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.