MMsINC Database Search


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MMsINC code: MMs02237733

Type: Neutral
Formula: C₁₀H₁₄N₄O

SMILES:

O=C1N(NC(NN1C)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6796 kcal/mol

Physical Properties
Molecular Weight: 206.249 g/mol	logS: -0.5844	SlogP: 0.7871	Reactive groups: 0

Topological Properties
Globularity: 0.0337467	Sterimol/B1: 2.08107	Sterimol/B2: 2.49842	Sterimol/B3: 2.9904
Sterimol/B4: 6.93431	Sterimol/L: 12.3548

Surface and Volume Properties
Accessible surface: 412.571	Positive charged surface: 299.561	Negative charged surface: 113.01	Volume: 201.875
Hydrophobic surface: 352.369	Hydrophilic surface: 60.202

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.