MMsINC Database Search


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MMsINC code: MMs03546690

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

OC(=O)C(NN)(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H14N4O2/c12-11(15-13,10(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,14-15H,5,12-13H2,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8134 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.12426	SlogP: -0.08673	Reactive groups: 0

Topological Properties
Globularity: 0.100149	Sterimol/B1: 2.53673	Sterimol/B2: 3.13492	Sterimol/B3: 3.78042
Sterimol/B4: 6.34457	Sterimol/L: 12.5759

Surface and Volume Properties
Accessible surface: 419.876	Positive charged surface: 268.247	Negative charged surface: 148.832	Volume: 217.75
Hydrophobic surface: 197.801	Hydrophilic surface: 222.075

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03546691
PUBCHEM-ZINC06117671