MMsINC Database Search


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MMsINC code: MMs00593529

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2ncn(c12)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.15223 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -2.45623	SlogP: 2.2579	Reactive groups: 0

Topological Properties
Globularity: 0.122229	Sterimol/B1: 2.00683	Sterimol/B2: 3.3725	Sterimol/B3: 3.91759
Sterimol/B4: 7.92986	Sterimol/L: 12.9927

Surface and Volume Properties
Accessible surface: 475.734	Positive charged surface: 349.744	Negative charged surface: 125.99	Volume: 256.5
Hydrophobic surface: 395.123	Hydrophilic surface: 80.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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.