MMsINC Database Search


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MMsINC code: MMs03542807

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

ONc1ncnc2n(cnc12)Cc1ccccc1

InChI:

InChI=1/C12H11N5O/c18-16-11-10-12(14-7-13-11)17(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8,18H,6H2,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2704 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -2.96938	SlogP: 1.9421	Reactive groups: 0

Topological Properties
Globularity: 0.123691	Sterimol/B1: 2.2062	Sterimol/B2: 3.80422	Sterimol/B3: 5.14868
Sterimol/B4: 5.249	Sterimol/L: 13.7015

Surface and Volume Properties
Accessible surface: 450.725	Positive charged surface: 302.623	Negative charged surface: 148.102	Volume: 223.75
Hydrophobic surface: 270.865	Hydrophilic surface: 179.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.