MMsINC Database Search


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MMsINC code: MMs02824992

Type: Neutral
Formula: C₁₂H₁₆N₄O

SMILES:

O=C1N(C=Nc2c1cccc2)CNCN(C)C

InChI:

InChI=1/C12H16N4O/c1-15(2)7-13-8-16-9-14-11-6-4-3-5-10(11)12(16)17/h3-6,9,13H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.14 kcal/mol

Physical Properties
Molecular Weight: 232.287 g/mol	logS: -1.05757	SlogP: 0.8684	Reactive groups: 0

Topological Properties
Globularity: 0.070679	Sterimol/B1: 2.57197	Sterimol/B2: 3.13784	Sterimol/B3: 4.00818
Sterimol/B4: 5.73734	Sterimol/L: 14.5737

Surface and Volume Properties
Accessible surface: 451.243	Positive charged surface: 337.818	Negative charged surface: 113.425	Volume: 231.375
Hydrophobic surface: 356.707	Hydrophilic surface: 94.536

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.