MMsINC Database Search


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MMsINC code: MMs03411373

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C1Nc2c(nccc2C)N(c2ncccc12)CC

InChI:

InChI=1/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(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)=92.7189 kcal/mol

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

Topological Properties
Globularity: 0.294922	Sterimol/B1: 2.30965	Sterimol/B2: 2.47817	Sterimol/B3: 5.92686
Sterimol/B4: 6.99791	Sterimol/L: 11.7914

Surface and Volume Properties
Accessible surface: 456.486	Positive charged surface: 311.668	Negative charged surface: 144.818	Volume: 242.75
Hydrophobic surface: 359.892	Hydrophilic surface: 96.594

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.