MMsINC Database Search


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MMsINC code: MMs00043740

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

O=C(NN)c1cc(ccc1N)C

InChI:

InChI=1/C8H11N3O/c1-5-2-3-7(9)6(4-5)8(12)11-10/h2-4H,9-10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3602 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -1.81173	SlogP: 0.18072	Reactive groups: 0

Topological Properties
Globularity: 0.0168031	Sterimol/B1: 2.07923	Sterimol/B2: 2.29924	Sterimol/B3: 2.50777
Sterimol/B4: 6.7951	Sterimol/L: 10.8801

Surface and Volume Properties
Accessible surface: 356.297	Positive charged surface: 231.149	Negative charged surface: 125.148	Volume: 158.625
Hydrophobic surface: 187.096	Hydrophilic surface: 169.201

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