MMsINC Database Search


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MMsINC code: MMs02309420

Type: Neutral
Formula: C₉H₈N₄O

SMILES:

O=C(NC(NC#N)=N)c1ccccc1

InChI:

InChI=1/C9H8N4O/c10-6-12-9(11)13-8(14)7-4-2-1-3-5-7/h1-5H,(H3,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.91952 kcal/mol

Physical Properties
Molecular Weight: 188.19 g/mol	logS: -2.39363	SlogP: 0.421854	Reactive groups: 0

Topological Properties
Globularity: 8.22595e-07	Sterimol/B1: 2.09969	Sterimol/B2: 2.10074	Sterimol/B3: 3.69199
Sterimol/B4: 4.05679	Sterimol/L: 14.2398

Surface and Volume Properties
Accessible surface: 384.222	Positive charged surface: 201.435	Negative charged surface: 182.787	Volume: 174.25
Hydrophobic surface: 189.571	Hydrophilic surface: 194.651

Pharmacophoric Properties
Hydrogen bond donors: 3	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.