MMsINC Database Search


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MMsINC code: MMs03439017

Type: Neutral
Formula: C₁₀H₁₄N₄O

SMILES:

O(CC)c1ccccc1\C=N/N=C(N)N

InChI:

InChI=1/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7H,2H2,1H3,(H4,11,12,14)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6549 kcal/mol

Physical Properties
Molecular Weight: 206.249 g/mol	logS: -2.29581	SlogP: 0.6926	Reactive groups: 0

Topological Properties
Globularity: 0.0262335	Sterimol/B1: 2.22511	Sterimol/B2: 2.3864	Sterimol/B3: 3.0211
Sterimol/B4: 6.9831	Sterimol/L: 13.8463

Surface and Volume Properties
Accessible surface: 441.914	Positive charged surface: 321.933	Negative charged surface: 119.981	Volume: 204.75
Hydrophobic surface: 246.46	Hydrophilic surface: 195.454

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