MMsINC Database Search


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MMsINC code: MMs03458774

Type: Neutral
Formula: C₉H₈N₄O₂

SMILES:

O=C1N=CNc2n(cnc12)C=C=CCO

InChI:

InChI=1/C9H8N4O2/c14-4-2-1-3-13-6-12-7-8(13)10-5-11-9(7)15/h2-3,5-6,14H,4H2,(H,10,11,15)/t1-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8132 kcal/mol

Physical Properties
Molecular Weight: 204.189 g/mol	logS: -1.00712	SlogP: 0.0952	Reactive groups: 0

Topological Properties
Globularity: 0.0366319	Sterimol/B1: 2.53004	Sterimol/B2: 2.55265	Sterimol/B3: 3.52015
Sterimol/B4: 5.15037	Sterimol/L: 12.8584

Surface and Volume Properties
Accessible surface: 395.632	Positive charged surface: 251.179	Negative charged surface: 144.453	Volume: 180.875
Hydrophobic surface: 179.811	Hydrophilic surface: 215.821

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.