MMsINC Database Search


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MMsINC code: MMs02407419

Type: Neutral
Formula: C₁₁H₁₁N₅O₂

SMILES:

O=C1N(C\C=N\NC(N)=N)C(=O)c2c1cccc2

InChI:

InChI=1/C11H11N5O2/c12-11(13)15-14-5-6-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-5H,6H2,(H4,12,13,15)/b14-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4613 kcal/mol

Physical Properties
Molecular Weight: 245.242 g/mol	logS: -2.49451	SlogP: -0.24853	Reactive groups: 0

Topological Properties
Globularity: 0.0818612	Sterimol/B1: 3.17796	Sterimol/B2: 3.58523	Sterimol/B3: 3.94361
Sterimol/B4: 4.94243	Sterimol/L: 15.205

Surface and Volume Properties
Accessible surface: 464.507	Positive charged surface: 285.391	Negative charged surface: 179.117	Volume: 220.875
Hydrophobic surface: 207.917	Hydrophilic surface: 256.59

Pharmacophoric Properties
Hydrogen bond donors: 3	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.