MMsINC Database Search


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MMsINC code: MMs01050575

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O(C)c1ncnc(NC(=O)CN2c3c(CCC2=O)cccc3)c1

InChI:

InChI=1/C16H16N4O3/c1-23-15-8-13(17-10-18-15)19-14(21)9-20-12-5-3-2-4-11(12)6-7-16(20)22/h2-5,8,10H,6-7,9H2,1H3,(H,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9685 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -3.11896	SlogP: 1.40307	Reactive groups: 0

Topological Properties
Globularity: 0.0983002	Sterimol/B1: 3.68184	Sterimol/B2: 4.52421	Sterimol/B3: 5.00338
Sterimol/B4: 5.03421	Sterimol/L: 16.4663

Surface and Volume Properties
Accessible surface: 552.197	Positive charged surface: 386.663	Negative charged surface: 165.534	Volume: 288
Hydrophobic surface: 399.901	Hydrophilic surface: 152.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.