MMsINC Database Search


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MMsINC code: MMs00990044

Type: Neutral
Formula: C₅H₄N₄O₂

SMILES:

Oc1[nH]c2NC=NC(=O)c2n1

InChI:

InChI=1/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2106 kcal/mol

Physical Properties
Molecular Weight: 152.113 g/mol	logS: -1.39592	SlogP: -0.2907	Reactive groups: 0

Topological Properties
Globularity: 0.00842612	Sterimol/B1: 1.992	Sterimol/B2: 2.33203	Sterimol/B3: 2.98177
Sterimol/B4: 4.99604	Sterimol/L: 9.9902

Surface and Volume Properties
Accessible surface: 293.473	Positive charged surface: 182.849	Negative charged surface: 110.624	Volume: 118.5
Hydrophobic surface: 46.8944	Hydrophilic surface: 246.5786

Pharmacophoric Properties
Hydrogen bond donors: 4	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.