MMsINC Database Search


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MMsINC code: MMs00480051

Type: Neutral
Formula: C₈H₁₁N₃O₂

SMILES:

OC(=O)c1cccnc1NCCN

InChI:

InChI=1/C8H11N3O2/c9-3-5-11-7-6(8(12)13)2-1-4-10-7/h1-2,4H,3,5,9H2,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6898 kcal/mol

Physical Properties
Molecular Weight: 181.195 g/mol	logS: 0.10478	SlogP: 0.1504	Reactive groups: 0

Topological Properties
Globularity: 0.0218954	Sterimol/B1: 2.36042	Sterimol/B2: 2.53928	Sterimol/B3: 3.25915
Sterimol/B4: 6.50373	Sterimol/L: 11.8785

Surface and Volume Properties
Accessible surface: 385.192	Positive charged surface: 290.412	Negative charged surface: 94.7804	Volume: 170
Hydrophobic surface: 205.216	Hydrophilic surface: 179.976

Pharmacophoric Properties
Hydrogen bond donors: 4	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.