MMsINC Database Search


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MMsINC code: MMs02815075

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O(C)c1ccc(-n2c3ncnc(OCC)c3nc2)cc1

InChI:

InChI=1/C14H14N4O2/c1-3-20-14-12-13(15-8-16-14)18(9-17-12)10-4-6-11(19-2)7-5-10/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9211 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -3.92904	SlogP: 2.2228	Reactive groups: 0

Topological Properties
Globularity: 0.0251775	Sterimol/B1: 2.536	Sterimol/B2: 3.15315	Sterimol/B3: 4.10788
Sterimol/B4: 4.75504	Sterimol/L: 17.9532

Surface and Volume Properties
Accessible surface: 512.999	Positive charged surface: 384.266	Negative charged surface: 128.734	Volume: 255.375
Hydrophobic surface: 389.541	Hydrophilic surface: 123.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.