MMsINC Database Search


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MMsINC code: MMs02463044

Type: Neutral
Formula: C₁₀H₁₀N₄O₂

SMILES:

O=C(NCN(N=O)CC#N)c1ccccc1

InChI:

InChI=1/C10H10N4O2/c11-6-7-14(13-16)8-12-10(15)9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5332 kcal/mol

Physical Properties
Molecular Weight: 218.216 g/mol	logS: -1.81417	SlogP: 0.880884	Reactive groups: 0

Topological Properties
Globularity: 0.0624225	Sterimol/B1: 3.48009	Sterimol/B2: 3.49158	Sterimol/B3: 3.52919
Sterimol/B4: 4.30072	Sterimol/L: 14.8264

Surface and Volume Properties
Accessible surface: 435.373	Positive charged surface: 219.533	Negative charged surface: 215.84	Volume: 202.125
Hydrophobic surface: 301.366	Hydrophilic surface: 134.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.