MMsINC Database Search


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MMsINC code: MMs03216059

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C(Nc1nc2c(n1C)c(cc1ncccc12)C)C

InChI:

InChI=1/C14H14N4O/c1-8-7-11-10(5-4-6-15-11)12-13(8)18(3)14(17-12)16-9(2)19/h4-7H,1-3H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7293 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -3.25879	SlogP: 2.74752	Reactive groups: 0

Topological Properties
Globularity: 0.0153056	Sterimol/B1: 1.969	Sterimol/B2: 2.10319	Sterimol/B3: 2.50898
Sterimol/B4: 8.65463	Sterimol/L: 13.8801

Surface and Volume Properties
Accessible surface: 471.687	Positive charged surface: 314.007	Negative charged surface: 151.874	Volume: 243.75
Hydrophobic surface: 375.991	Hydrophilic surface: 95.696

Pharmacophoric Properties
Hydrogen bond donors: 1	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.