MMsINC Database Search


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MMsINC code: MMs02157980

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

OC(=O)C(NC(N)=N)Cc1ccccc1

InChI:

InChI=1/C10H13N3O2/c11-10(12)13-8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.17859 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -1.73629	SlogP: 0.16534	Reactive groups: 0

Topological Properties
Globularity: 0.216799	Sterimol/B1: 3.21055	Sterimol/B2: 3.76405	Sterimol/B3: 4.5752
Sterimol/B4: 4.64347	Sterimol/L: 11.2937

Surface and Volume Properties
Accessible surface: 415.349	Positive charged surface: 245.167	Negative charged surface: 170.182	Volume: 200.125
Hydrophobic surface: 209.697	Hydrophilic surface: 205.652

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.