MMsINC Database Search


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MMsINC code: MMs00853836

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O=C(NCc1ccncc1)c1nccnc1

InChI:

InChI=1/C11H10N4O/c16-11(10-8-13-5-6-14-10)15-7-9-1-3-12-4-2-9/h1-6,8H,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.948 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: 0.32259	SlogP: 1.068	Reactive groups: 0

Topological Properties
Globularity: 0.0886954	Sterimol/B1: 2.43079	Sterimol/B2: 4.12347	Sterimol/B3: 4.24978
Sterimol/B4: 4.81381	Sterimol/L: 13.5691

Surface and Volume Properties
Accessible surface: 433.222	Positive charged surface: 337.003	Negative charged surface: 96.2195	Volume: 203.25
Hydrophobic surface: 331.652	Hydrophilic surface: 101.57

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.