MMsINC Database Search


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MMsINC code: MMs01752541

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O(C(OC)CNc1ncnc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C14H16N4O2/c1-19-11(20-2)7-15-14-13-12(16-8-17-14)9-5-3-4-6-10(9)18-13/h3-6,8,11,18H,7H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0836 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.66685	SlogP: 2.1419	Reactive groups: 0

Topological Properties
Globularity: 0.0499213	Sterimol/B1: 2.45522	Sterimol/B2: 3.55993	Sterimol/B3: 5.52504
Sterimol/B4: 6.82825	Sterimol/L: 15.353

Surface and Volume Properties
Accessible surface: 520.067	Positive charged surface: 390.842	Negative charged surface: 123.833	Volume: 259.875
Hydrophobic surface: 403.325	Hydrophilic surface: 116.742

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.