MMsINC Database Search


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MMsINC code: MMs02365738

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O(C(=O)NC(Nc1ccccc1)=N)C

InChI:

InChI=1/C9H11N3O2/c1-14-9(13)12-8(10)11-7-5-3-2-4-6-7/h2-6H,1H3,(H3,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8508 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -2.09308	SlogP: 1.38927	Reactive groups: 0

Topological Properties
Globularity: 0.0238215	Sterimol/B1: 2.56544	Sterimol/B2: 2.75592	Sterimol/B3: 3.69254
Sterimol/B4: 4.04151	Sterimol/L: 14.5014

Surface and Volume Properties
Accessible surface: 409.049	Positive charged surface: 275.672	Negative charged surface: 133.377	Volume: 182.75
Hydrophobic surface: 278.992	Hydrophilic surface: 130.057

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.