MMsINC Database Search


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MMsINC code: MMs02370744

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

O=C(NN)CCc1ccncc1

InChI:

InChI=1/C8H11N3O/c9-11-8(12)2-1-7-3-5-10-6-4-7/h3-6H,1-2,9H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9077 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -0.30218	SlogP: 0.00407	Reactive groups: 0

Topological Properties
Globularity: 0.0739982	Sterimol/B1: 2.43502	Sterimol/B2: 3.02676	Sterimol/B3: 3.0357
Sterimol/B4: 4.80628	Sterimol/L: 12.5663

Surface and Volume Properties
Accessible surface: 371.469	Positive charged surface: 271.675	Negative charged surface: 99.7935	Volume: 162.875
Hydrophobic surface: 221.315	Hydrophilic surface: 150.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.