MMsINC Database Search


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MMsINC code: MMs03411529

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C1Nc2cccnc2N(c2ncc(cc12)C)CC

InChI:

InChI=1/C14H14N4O/c1-3-18-12-10(7-9(2)8-16-12)14(19)17-11-5-4-6-15-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6168 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -2.05456	SlogP: 2.50872	Reactive groups: 0

Topological Properties
Globularity: 0.236937	Sterimol/B1: 2.54701	Sterimol/B2: 3.62334	Sterimol/B3: 5.15107
Sterimol/B4: 6.99665	Sterimol/L: 12.6711

Surface and Volume Properties
Accessible surface: 466.227	Positive charged surface: 318.697	Negative charged surface: 147.53	Volume: 243.5
Hydrophobic surface: 359.039	Hydrophilic surface: 107.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.