MMsINC Database Search


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MMsINC code: MMs02824769

Type: Neutral
Formula: C₁₁H₁₄N₄O

SMILES:

O=C1N(C=Nc2c1cccc2)CNCNC

InChI:

InChI=1/C11H14N4O/c1-12-6-13-7-15-8-14-10-5-3-2-4-9(10)11(15)16/h2-5,8,12-13H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.777382 kcal/mol

Physical Properties
Molecular Weight: 218.26 g/mol	logS: -0.92662	SlogP: 0.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0542967	Sterimol/B1: 2.16819	Sterimol/B2: 3.28321	Sterimol/B3: 3.83249
Sterimol/B4: 5.11508	Sterimol/L: 14.7544

Surface and Volume Properties
Accessible surface: 433.871	Positive charged surface: 316.416	Negative charged surface: 117.455	Volume: 213.25
Hydrophobic surface: 313.49	Hydrophilic surface: 120.381

Pharmacophoric Properties
Hydrogen bond donors: 2	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.