MMsINC Database Search


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MMsINC code: MMs03204610

Type: Neutral
Formula: C₈H₅N₅O₂

SMILES:

OC=1C=NC=2N(C=1)C(=O)c1[nH]cnc1N=2

InChI:

InChI=1/C8H5N5O2/c14-4-1-9-8-12-6-5(10-3-11-6)7(15)13(8)2-4/h1-3,14H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8687 kcal/mol

Physical Properties
Molecular Weight: 203.161 g/mol	logS: -1.43263	SlogP: 0.3368	Reactive groups: 0

Topological Properties
Globularity: 1.7277e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09802	Sterimol/B3: 2.50484
Sterimol/B4: 5.12097	Sterimol/L: 12.6088

Surface and Volume Properties
Accessible surface: 353.222	Positive charged surface: 225.435	Negative charged surface: 127.787	Volume: 161.375
Hydrophobic surface: 125.742	Hydrophilic surface: 227.48

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.