MMsINC Database Search


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MMsINC code: MMs00480226

Type: Neutral
Formula: C₈H₁₁N₃O₂

SMILES:

OC(=O)c1ccc(nc1)NCCN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0049 kcal/mol

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

Topological Properties
Globularity: 0.0138453	Sterimol/B1: 2.38196	Sterimol/B2: 2.41374	Sterimol/B3: 2.5186
Sterimol/B4: 4.64977	Sterimol/L: 14.2395

Surface and Volume Properties
Accessible surface: 381.718	Positive charged surface: 277.257	Negative charged surface: 104.461	Volume: 170.25
Hydrophobic surface: 173.32	Hydrophilic surface: 208.398

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.