MMsINC Database Search


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MMsINC code: MMs00009736

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)Cc1ccccc1)C

InChI:

InChI=1/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.37814 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -2.42907	SlogP: 1.64227	Reactive groups: 0

Topological Properties
Globularity: 0.0933927	Sterimol/B1: 2.06645	Sterimol/B2: 3.67099	Sterimol/B3: 4.11958
Sterimol/B4: 6.9674	Sterimol/L: 14.175

Surface and Volume Properties
Accessible surface: 494.381	Positive charged surface: 347.518	Negative charged surface: 146.863	Volume: 251.75
Hydrophobic surface: 377.157	Hydrophilic surface: 117.224

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.