MMsINC Database Search


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MMsINC code: MMs00495122

Type: Neutral
Formula: C₁₀H₈N₄O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)\C=N\O

InChI:

InChI=1/C10H8N4O3/c15-8(5-11-17)13-14-9-6-3-1-2-4-7(6)12-10(9)16/h1-5,17H,(H,13,15)(H,12,14,16)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9572 kcal/mol

Physical Properties
Molecular Weight: 232.199 g/mol	logS: -2.26775	SlogP: -0.081	Reactive groups: 0

Topological Properties
Globularity: 6.4945e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09813	Sterimol/B3: 2.46743
Sterimol/B4: 5.89278	Sterimol/L: 15.9009

Surface and Volume Properties
Accessible surface: 441.266	Positive charged surface: 245.01	Negative charged surface: 196.255	Volume: 199.25
Hydrophobic surface: 191.108	Hydrophilic surface: 250.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.